3-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 764827
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C23H22N2O4/c1-15-5-7-16(8-6-15)17-12-18-14-25(10-11-29-21(18)20(26)13-17)23(28)19-4-3-9-24(2)22(19)27/h3-9,12-13,26H,10-11,14H2,1-2H3
• InChIKey: NNALRHSFPIHTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[9-hydroxy-7-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.6507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.720518
• LogD (pH = 7.4): 2.7181342
• Log P: 2.7205489
• 摩尔折射率: 111.897 cm^3
• 极化性: 43.202675 Å^3
• 极化表面积: 70.08 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: 1.58
• LOG S: -3.4
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2