7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 842401
• Molecular Formular: C29H28N2O3S
• Molecular Mass: 484.60922
• Monoisotopic Mass: 484.18206377
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)C2CCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)C1CCC1
• InChI: InChI=1S/C29H28N2O3S/c32-29(20-6-5-7-20)31-13-15-34-28-22(18-31)16-21(25-19-35-27-10-2-1-9-24(25)27)17-26(28)33-14-11-23-8-3-4-12-30-23/h1-4,8-10,12,16-17,19-20H,5-7,11,13-15,18H2
• InChIKey: RHNCFDSTOPZEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-cyclobutanecarbonyl-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1-benzothien-3-yl)-4-(cyclobutylcarbonyl)-9-[2-(2-pyridinyl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.039622
• LogD (pH = 7.4): 5.2245603
• Log P: 5.2275696
• Molar Refractivity: 136.9387 cm^3
• Polarizability: 55.602135 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.1
• LOG S: -7.12
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6