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

• ChemBase编号: 359952
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1cscc1)C(CC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(C(CC)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3O3S/c1-4-11(3)19(8-12-6-7-23-10-12)9-13-14(15(20)22-5-2)18-16(21)17-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,17,18,21)
• InChIKey: CEIQYWDCFKFGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 2-oxo-5-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[sec-butyl(3-thienylmethyl)amino]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.865276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80973166
• LogD (pH = 7.4): 2.3658042
• Log P: 2.5161085
• 摩尔折射率: 91.667 cm^3
• 极化性: 34.77823 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.64
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 9