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

• ChemBase编号: 843228
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1)c1c(cncc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1C)c1ccccc1C
• InChI: InChI=1S/C23H22N2O3/c1-15-5-3-4-6-19(15)17-11-18-14-25(9-10-28-22(18)21(26)12-17)23(27)20-7-8-24-13-16(20)2/h3-8,11-13,26H,9-10,14H2,1-2H3
• InChIKey: YPEPHPBGUITMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8103209
• LogD (pH = 7.4): 3.81678
• Log P: 3.8193455
• 摩尔折射率: 109.0792 cm^3
• 极化性: 42.41202 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: 2.29
• LOG S: -3.89
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2