N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 475525
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)C(N1CCCC1)c1cnccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)C(c2cccnc2)N2CCCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-35-26-13-5-3-11-24(26)27-21-32(20-23-9-2-4-12-25(23)36-27)18-15-31-29(34)28(33-16-6-7-17-33)22-10-8-14-30-19-22/h2-5,8-14,19,27-28H,6-7,15-18,20-21H2,1H3,(H,31,34)
• InChIKey: SLJCRELKIUPRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.045650184
• LogD (pH = 7.4): 2.8378568
• Log P: 3.249931
• Molar Refractivity: 140.4055 cm^3
• Polarizability: 54.8655 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.21
• LOG S: -3.71
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7