4-(2-hydroxybenzoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 336888
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)c1c(O)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1O)c1ccccc1C
• InChI: InChI=1S/C23H21NO4/c1-15-6-2-3-7-18(15)16-12-17-14-24(10-11-28-22(17)21(26)13-16)23(27)19-8-4-5-9-20(19)25/h2-9,12-13,25-26H,10-11,14H2,1H3
• InChIKey: SKDASGACMWQQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.156288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.869081
• LogD (pH = 7.4): 4.800082
• Log P: 4.8700314
• 摩尔折射率: 108.1758 cm^3
• 极化性: 42.145035 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.0
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2