2-phenyl-1-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol

• ChemBase编号: 432049
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: n1(c(CN2Cc3cc(C(Cc4ccccc4)O)ccc3OCC2)ccc1)c1cnccc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccn1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-26(16-21-6-2-1-3-7-21)22-10-11-27-23(17-22)19-29(14-15-32-27)20-25-9-5-13-30(25)24-8-4-12-28-18-24/h1-13,17-18,26,31H,14-16,19-20H2
• InChIKey: GBRCKPGGVJUJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)ethanol
• 别名: 2-phenyl-1-(4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5789611
• LogD (pH = 7.4): 4.1065016
• Log P: 4.2793183
• 摩尔折射率: 137.0342 cm^3
• 极化性: 49.698746 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -4.62
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6