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

• ChemBase编号: 756658
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: N1(C(=O)C(n2cncc2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C(n1cncc1)C
• InChI: InChI=1S/C21H20ClN3O3/c1-14(25-6-5-23-13-25)21(27)24-7-8-28-20-17(12-24)9-16(11-19(20)26)15-3-2-4-18(22)10-15/h2-6,9-11,13-14,26H,7-8,12H2,1H3
• InChIKey: PDOOGUCTPQPTMQ-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-imidazol-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-(imidazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[2-(1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.641118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.588374
• LogD (pH = 7.4): 3.04988
• Log P: 3.1085906
• 摩尔折射率: 107.1323 cm^3
• 极化性: 42.346443 Å^3
• 极化表面积: 67.59 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: 2.6
• LOG S: -4.32
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3