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

• ChemBase编号: 575625
• 分子式: C21H19ClN2O3
• 平均质量: 382.84016
• 单一同位素质量: 382.10842016
• SMILES: C(=O)(c1n(ccc1)C)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccn1C
• InChI: InChI=1S/C21H19ClN2O3/c1-23-7-3-6-18(23)21(26)24-8-9-27-20-16(13-24)10-15(12-19(20)25)14-4-2-5-17(22)11-14/h2-7,10-12,25H,8-9,13H2,1H3
• InChIKey: SVDHBBSSXRSGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1-methylpyrrole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-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: 9.640599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.83775
• LogD (pH = 7.4): 3.8353097
• Log P: 3.8377812
• 摩尔折射率: 105.4915 cm^3
• 极化性: 41.103104 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2