7-(pyridin-3-yl)-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 668001
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cnccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cccnc1)c1cccnc1
• InChI: InChI=1S/C20H19N3O2/c24-19-10-17(16-4-2-6-22-12-16)9-18-14-23(7-8-25-20(18)19)13-15-3-1-5-21-11-15/h1-6,9-12,24H,7-8,13-14H2
• InChIKey: YZESKLLWAGLRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.603444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9643443
• LogD (pH = 7.4): 2.1374357
• Log P: 2.2182348
• 摩尔折射率: 96.5108 cm^3
• 极化性: 38.536957 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -0.23
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3