N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 453001
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2sc(cc2)C2OCCC2)cccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H21N3O2S/c1-14-21-10-11-23(14)16-6-3-2-5-15(16)13-22-20(24)19-9-8-18(26-19)17-7-4-12-25-17/h2-3,5-6,8-11,17H,4,7,12-13H2,1H3,(H,22,24)
• InChIKey: HLGXMMBWFNXKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.847786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0933154
• LogD (pH = 7.4): 2.9113295
• Log P: 3.0449266
• 摩尔折射率: 112.4871 cm^3
• 极化性: 39.43963 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5