N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide

• ChemBase编号: 737413
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1c(scc1CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)N
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C16H18N4O2S/c1-9-2-3-11(6-13(9)20-15(22)10-4-5-10)14(21)18-7-12-8-23-16(17)19-12/h2-3,6,8,10H,4-5,7H2,1H3,(H2,17,19)(H,18,21)(H,20,22)
• InChIKey: IKWCXNYMGWASEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopropaneamido-4-methylbenzamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3-[(cyclopropylcarbonyl)amino]-4-methylbenzamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.98
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.8674178
• LogD (pH = 7.4): 1.8981447
• Log P: 1.898552
• 摩尔折射率: 90.809 cm^3
• 极化性: 33.15155 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.745022
• 质子受体: 4