7-(2-methylphenyl)-4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 721469
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)c2nc(ccc2)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H22N2O3/c1-15-6-3-4-8-19(15)17-12-18-14-25(10-11-28-22(18)21(26)13-17)23(27)20-9-5-7-16(2)24-20/h3-9,12-13,26H,10-11,14H2,1-2H3
• InChIKey: AWEWYUDRRRIGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(6-methylpyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8230286
• LogD (pH = 7.4): 3.8206928
• Log P: 3.8231447
• 摩尔折射率: 108.2575 cm^3
• 极化性: 42.417004 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.67
• LOG S: -4.21
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2