4-(6-aminopyridine-3-carbonyl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 545084
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: N1(C(=O)c2cnc(cc2)N)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H18ClN3O3/c22-17-3-1-2-13(9-17)15-8-16-12-25(6-7-28-20(16)18(26)10-15)21(27)14-4-5-19(23)24-11-14/h1-5,8-11,26H,6-7,12H2,(H2,23,24)
• InChIKey: KGWFYQZSOCAOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-aminopyridine-3-carbonyl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-aminopyridine-3-carbonyl)-7-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(6-aminopyridin-3-yl)carbonyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.978034
• LogD (pH = 7.4): 3.1566818
• Log P: 3.162079
• 摩尔折射率: 108.8155 cm^3
• 极化性: 41.87525 Å^3
• 极化表面积: 88.68 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: 2
• Log P: 2.44
• LOG S: -4.17
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2