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

• ChemBase编号: 854963
• 分子式: C24H20N2O3S
• 平均质量: 416.4922
• 单一同位素质量: 416.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2ncccc2C)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncccc1C)c1csc2c1cccc2
• InChI: InChI=1S/C24H20N2O3S/c1-15-5-4-8-25-22(15)24(28)26-9-10-29-23-17(13-26)11-16(12-20(23)27)19-14-30-21-7-3-2-6-18(19)21/h2-8,11-12,14,27H,9-10,13H2,1H3
• InChIKey: NERQEWCNMAJRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5979595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5677147
• LogD (pH = 7.4): 4.5650735
• Log P: 4.567799
• 摩尔折射率: 117.0061 cm^3
• 极化性: 46.82421 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: 4.37
• LOG S: -5.97
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2