N-[(5-methylthiophen-2-yl)methyl]-2-phenyl-N-(prop-2-en-1-yl)-1H-imidazole-4-carboxamide

• ChemBase编号: 502214
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c[nH]c(n1)c1ccccc1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H19N3OS/c1-3-11-22(13-16-10-9-14(2)24-16)19(23)17-12-20-18(21-17)15-7-5-4-6-8-15/h3-10,12H,1,11,13H2,2H3,(H,20,21)
• InChIKey: BFSGUODUWJLTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-phenyl-N-(prop-2-en-1-yl)-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-phenyl-N-(prop-2-en-1-yl)-1H-imidazole-4-carboxamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.191812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.576145
• LogD (pH = 7.4): 4.5771575
• Log P: 4.5778537
• 摩尔折射率: 108.3357 cm^3
• 极化性: 37.378693 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6