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

• ChemBase编号: 626324
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(nc(s1)NC(=O)C1CCC1)CC(C(=O)NCCCC)CC2=O
• Canonical SMILES: CCCCNC(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)C1CCC1
• InChI: InChI=1S/C17H23N3O3S/c1-2-3-7-18-15(22)11-8-12-14(13(21)9-11)24-17(19-12)20-16(23)10-5-4-6-10/h10-11H,2-9H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: AUTKFSQEJZPSRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.637952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.055972
• LogD (pH = 7.4): 2.0557365
• Log P: 2.055975
• 摩尔折射率: 92.0643 cm^3
• 极化性: 34.992348 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 1.89
• LOG S: -4.03
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4