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

• ChemBase编号: 529128
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)[C@@H]2NCCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C20H21ClN2O3/c21-16-4-1-3-13(10-16)14-9-15-12-23(20(25)17-5-2-6-22-17)7-8-26-19(15)18(24)11-14/h1,3-4,9-11,17,22,24H,2,5-8,12H2/t17-/m1/s1
• InChIKey: RQPIGMRCUNLELM-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(2R)-pyrrolidine-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(2R)-pyrrolidine-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-D-prolyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.418752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3167508
• LogD (pH = 7.4): 0.5683805
• Log P: 2.2050452
• 摩尔折射率: 100.7086 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: 2.26
• LOG S: -3.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2