1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 410105
• Molecular Formular: C31H30N4O3S
• Molecular Mass: 538.6599
• Monoisotopic Mass: 538.20386184
• SMILES: c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C(=O)CCn2nc(cc2C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C31H30N4O3S/c1-21-15-22(2)35(33-21)12-10-30(36)34-13-14-37-31-24(18-34)16-23(27-20-39-29-9-4-3-8-26(27)29)17-28(31)38-19-25-7-5-6-11-32-25/h3-9,11,15-17,20H,10,12-14,18-19H2,1-2H3
• InChIKey: AAKMDCPZTNMNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: 7-(1-benzothien-3-yl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-(2-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.425667
• LogD (pH = 7.4): 4.436433
• Log P: 4.436571
• Molar Refractivity: 163.082 cm^3
• Polarizability: 60.79096 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.59
• LOG S: -8.34
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7