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

• ChemBase编号: 623881
• 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)c1ncccc1C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncccc1C)c1ccccc1C
• InChI: InChI=1S/C23H22N2O3/c1-15-6-3-4-8-19(15)17-12-18-14-25(10-11-28-22(18)20(26)13-17)23(27)21-16(2)7-5-9-24-21/h3-9,12-13,26H,10-11,14H2,1-2H3
• InChIKey: XNTGJHZBFRJXFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.417606 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
• Acid pKa: 9.644229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.205115
• LogD (pH = 7.4): 4.2027445
• Log P: 4.205196
• 摩尔折射率: 108.7072 cm^3

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.21