N-butyl-2-cyclobutaneamido-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 533980
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)N(CCCC)C)CC2=O
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-4-8-21(2)17(24)12-9-13-15(14(22)10-12)25-18(19-13)20-16(23)11-6-5-7-11/h11-12H,3-10H2,1-2H3,(H,19,20,23)
• InChIKey: OKGUYUKTLCBZIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-cyclobutaneamido-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-butyl-2-cyclobutaneamido-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-butyl-2-[(cyclobutylcarbonyl)amino]-N-methyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.637698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.279648
• LogD (pH = 7.4): 2.2794125
• Log P: 2.2796512
• 摩尔折射率: 96.961 cm^3
• 极化性: 36.82262 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.69
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4