3-cyclopropaneamido-N,4-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 611757
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1c(scc1CN(C(=O)c1cc(NC(=O)C2CC2)c(cc1)C)C)C(C)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C20H25N3O2S/c1-12(2)19-21-16(11-26-19)10-23(4)20(25)15-6-5-13(3)17(9-15)22-18(24)14-7-8-14/h5-6,9,11-12,14H,7-8,10H2,1-4H3,(H,22,24)
• InChIKey: QZRBMBSCYUMUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N,4-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-cyclopropaneamido-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.791169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6328967
• LogD (pH = 7.4): 3.6334832
• Log P: 3.6334908
• 摩尔折射率: 105.1741 cm^3
• 极化性: 39.264668 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6