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

• ChemBase编号: 673128
• 分子式: C23H21NO4
• 平均质量: 375.41714
• 单一同位素质量: 375.14705816
• SMILES: N1(C(=O)c2cc(O)ccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H21NO4/c1-15-5-2-3-8-20(15)17-11-18-14-24(9-10-28-22(18)21(26)13-17)23(27)16-6-4-7-19(25)12-16/h2-8,11-13,25-26H,9-10,14H2,1H3
• InChIKey: ZSYGNNIPKJLVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.756604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2197924
• LogD (pH = 7.4): 4.201367
• Log P: 4.2200313
• 摩尔折射率: 108.1758 cm^3
• 极化性: 42.142956 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: 2.74
• LOG S: -3.7
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2