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

• ChemBase编号: 630210
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: N1(C(=O)C(n2cccc2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C(n1cccc1)C
• InChI: InChI=1S/C22H21ClN2O3/c1-15(24-7-2-3-8-24)22(27)25-9-10-28-21-18(14-25)11-17(13-20(21)26)16-5-4-6-19(23)12-16/h2-8,11-13,15,26H,9-10,14H2,1H3
• InChIKey: KNLHNNIWGMSTRA-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-(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]-2-(pyrrol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[2-(1H-pyrrol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3069134
• LogD (pH = 7.4): 4.3044734
• Log P: 4.306945
• 摩尔折射率: 108.9363 cm^3
• 极化性: 43.23785 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.33
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3