7-(3-chlorophenyl)-4-(2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 432293
• 分子式: C23H20ClNO3
• 平均质量: 393.8628
• 单一同位素质量: 393.11317119
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H20ClNO3/c1-15-5-2-3-8-20(15)23(27)25-9-10-28-22-18(14-25)11-17(13-21(22)26)16-6-4-7-19(24)12-16/h2-8,11-13,26H,9-10,14H2,1H3
• InChIKey: KRFKOWZDFITKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1276097
• LogD (pH = 7.4): 5.1251698
• Log P: 5.127641
• 摩尔折射率: 110.9997 cm^3
• 极化性: 43.39835 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2