7-(5-chloropyridin-2-yl)-4-(1-methyl-1H-pyrrole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 474074
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: C(=O)(c1n(ccc1)C)N1Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccn1C
• InChI: InChI=1S/C20H18ClN3O3/c1-23-6-2-3-17(23)20(26)24-7-8-27-19-14(12-24)9-13(10-18(19)25)16-5-4-15(21)11-22-16/h2-6,9-11,25H,7-8,12H2,1H3
• InChIKey: GEIBTNPBIJZEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0054533
• LogD (pH = 7.4): 3.0021636
• Log P: 3.005959
• 摩尔折射率: 102.9626 cm^3
• 极化性: 40.231777 Å^3
• 极化表面积: 67.59 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: 0.73
• LOG S: -2.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2