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

• ChemBase编号: 571761
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)C2CNCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CNCC1
• InChI: InChI=1S/C20H21ClN2O3/c21-17-3-1-2-13(9-17)15-8-16-12-23(20(25)14-4-5-22-11-14)6-7-26-19(16)18(24)10-15/h1-3,8-10,14,22,24H,4-7,11-12H2
• InChIKey: MGVMTJWHSZXWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(pyrrolidine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(pyrrolidine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(pyrrolidin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.584508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65537494
• LogD (pH = 7.4): -0.1684381
• Log P: 1.6388086
• 摩尔折射率: 100.9646 cm^3
• 极化性: 40.417603 Å^3
• 极化表面积: 61.8 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: 2.3
• LOG S: -3.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2