ethyl 5-({2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 517223
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C(c2sc(C(=O)NC)cc2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCCC1c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C17H22N4O4S/c1-3-25-16(23)14-10(19-17(24)20-14)9-21-8-4-5-11(21)12-6-7-13(26-12)15(22)18-2/h6-7,11H,3-5,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)
• InChIKey: OKVNGOBWVWFYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(2-{5-[(methylamino)carbonyl]-2-thienyl}-1-pyrrolidinyl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.847966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5114778
• LogD (pH = 7.4): 1.136118
• Log P: 1.1693708
• 摩尔折射率: 98.7301 cm^3
• 极化性: 36.982704 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.38
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 7