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

• ChemBase编号: 400767
• 分子式: C23H18N2O4S
• 平均质量: 418.46502
• 单一同位素质量: 418.09872807
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)c2c[nH]c(=O)cc2)C3)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccc(=O)[nH]c1)c1csc2c1cccc2
• InChI: InChI=1S/C23H18N2O4S/c26-19-10-15(18-13-30-20-4-2-1-3-17(18)20)9-16-12-25(7-8-29-22(16)19)23(28)14-5-6-21(27)24-11-14/h1-6,9-11,13,26H,7-8,12H2,(H,24,27)
• InChIKey: URCKECIBUOKYBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.555566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.707249
• LogD (pH = 7.4): 2.7043116
• Log P: 2.707287
• 摩尔折射率: 115.2241 cm^3
• 极化性: 45.76522 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.89
• LOG S: -4.72
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2