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

• ChemBase编号: 832094
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(c([nH]c(=O)[nH]1)CN(Cc1cscc1)Cc1occc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H19N3O4S/c1-2-23-16(21)15-14(18-17(22)19-15)10-20(8-12-5-7-25-11-12)9-13-4-3-6-24-13/h3-7,11H,2,8-10H2,1H3,(H2,18,19,22)
• InChIKey: XDIQZDASIMDQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.846901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6144449
• LogD (pH = 7.4): 2.1220298
• Log P: 2.1493309
• 摩尔折射率: 94.9791 cm^3
• 极化性: 35.7511 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 9