4-[(2-aminopyridin-3-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 694755
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1c(nccc1)N
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cccnc1N
• InChI: InChI=1S/C21H20ClN3O2/c22-18-5-1-3-14(10-18)16-9-17-13-25(7-8-27-20(17)19(26)11-16)12-15-4-2-6-24-21(15)23/h1-6,9-11,26H,7-8,12-13H2,(H2,23,24)
• InChIKey: JPDISEVYHVAZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyridin-3-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-aminopyridin-3-yl)methyl]-7-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-aminopyridin-3-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5870562
• LogD (pH = 7.4): 3.7312186
• Log P: 3.8054833
• 摩尔折射率: 108.4864 cm^3
• 极化性: 42.411366 Å^3
• 极化表面积: 71.61 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.38
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3