2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 415285
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H23N3O3/c1-15-6-3-4-7-18(15)16-12-17-14-26(10-11-29-21(17)20(27)13-16)22-19(23(28)24-2)8-5-9-25-22/h3-9,12-13,27H,10-11,14H2,1-2H3,(H,24,28)
• InChIKey: NLXWOHNEMYRRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 9.644382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6570084
• LogD (pH = 7.4): 3.7804132
• Log P: 3.7847495
• 摩尔折射率: 113.8834 cm^3
• 极化性: 43.62186 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.27
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3