1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 725161
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCn2cccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)CCn1cccc1
• InChI: InChI=1S/C22H21ClN2O3/c23-19-5-3-4-16(13-19)17-12-18-15-25(10-11-28-22(18)20(26)14-17)21(27)6-9-24-7-1-2-8-24/h1-5,7-8,12-14,26H,6,9-11,15H2
• InChIKey: TXLABCMDOYGFDZ-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]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(1H-pyrrol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.975162
• LogD (pH = 7.4): 3.972722
• Log P: 3.9751933
• 摩尔折射率: 109.1418 cm^3
• 极化性: 43.238766 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.2
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 4