4-[2-(dimethylamino)-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid

• ChemBase编号: 774775
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(C(=O)O)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)C(=O)O)sc(n2)N(C)C
• InChI: InChI=1S/C16H17N3O3S/c1-19(2)16-18-12-8-17-13(20)7-11(14(12)23-16)9-3-5-10(6-4-9)15(21)22/h3-6,11H,7-8H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: DZZWWQRCFZFBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid
• IUPAC传统名: 4-[2-(dimethylamino)-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid
• 别名: 4-[2-(dimethylamino)-6-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-c]azepin-8-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0722165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.521061
• LogD (pH = 7.4): -1.1527146
• Log P: 1.8707764
• 摩尔折射率: 87.5891 cm^3
• 极化性: 32.7473 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.65
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3