1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 648504
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CN2CCCC2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-5-3-4-15(11-18)16-10-17-13-24(8-9-27-21(17)19(25)12-16)20(26)14-23-6-1-2-7-23/h3-5,10-12,25H,1-2,6-9,13-14H2
• InChIKey: ULLKJMMHWVAKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-(pyrrolidin-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.645215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90785515
• LogD (pH = 7.4): 2.6010287
• Log P: 2.9490757
• 摩尔折射率: 106.258 cm^3
• 极化性: 42.25929 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3