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

• ChemBase编号: 851882
• 分子式: C22H17N3O4S
• 平均质量: 419.45308
• 单一同位素质量: 419.09397704
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)c1c[nH]c(=O)cc1)C2
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H17N3O4S/c26-17-10-14(21-24-16-3-1-2-4-18(16)30-21)9-15-12-25(7-8-29-20(15)17)22(28)13-5-6-19(27)23-11-13/h1-6,9-11,26H,7-8,12H2,(H,23,27)
• InChIKey: SNJXUFHWBDTVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[7-(1,3-benzothiazol-2-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: 9.288265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3488176
• LogD (pH = 7.4): 2.3435175
• Log P: 2.349033
• 摩尔折射率: 122.9201 cm^3
• 极化性: 44.22601 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.76
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2