ethyl 5-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 848096
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C14H18N4O3S/c1-5-21-14(20)11-10(15-7-16-11)13(19)18(4)9(3)12-17-8(2)6-22-12/h6-7,9H,5H2,1-4H3,(H,15,16)
• InChIKey: QGJQPHDLIAAOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.381001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7268956
• LogD (pH = 7.4): 0.031467903
• Log P: 0.7754713
• 摩尔折射率: 82.3974 cm^3
• 极化性: 31.0322 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.43
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6