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

• ChemBase编号: 389775
• 分子式: C21H17ClN2O3
• 平均质量: 380.82428
• 单一同位素质量: 380.09277009
• SMILES: N1(C(=O)c2cc(Cl)ccc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H17ClN2O3/c22-18-5-1-3-14(10-18)21(26)24-7-8-27-20-17(13-24)9-16(11-19(20)25)15-4-2-6-23-12-15/h1-6,9-12,25H,7-8,13H2
• InChIKey: QWLZWVBTKBJDHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3371427
• LogD (pH = 7.4): 3.393028
• Log P: 3.3965476
• 摩尔折射率: 103.8016 cm^3
• 极化性: 40.735146 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.79
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2