1-tert-butyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 584699
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccn(c1)C(C)(C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H21N3OS2/c1-18(2,3)21-8-7-13(10-21)17(22)20(4)11-14-12-24-16(19-14)15-6-5-9-23-15/h5-10,12H,11H2,1-4H3
• InChIKey: YRQBHQFLOHMJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 38.13 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8953881
• LogD (pH = 7.4): 3.8954139
• Log P: 3.895414
• 摩尔折射率: 109.6812 cm^3
• 极化性: 38.162052 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5