7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 849086
• 分子式: C15H16N4O3S2
• 平均质量: 364.44254
• 单一同位素质量: 364.06638239
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H16N4O3S2/c20-15-4-6-23-14-2-1-10(7-12(14)18-15)24(21,22)19-5-3-11-13(8-19)17-9-16-11/h1-2,7,9H,3-6,8H2,(H,16,17)(H,18,20)
• InChIKey: PEFUJPLSOJWLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 7-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• 别名: 7-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 12.262021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3751336
• LogD (pH = 7.4): 0.12981306
• Log P: 0.14578317
• 摩尔折射率: 94.1634 cm^3
• 极化性: 35.912457 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.14
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1