ethyl 4-({cyclopropyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 616305
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-3-24-18(22)14-5-7-15(8-6-14)20-19(23)21(16-9-10-16)12-17-11-4-13(2)25-17/h4-8,11,16H,3,9-10,12H2,1-2H3,(H,20,23)
• InChIKey: YCMGGCBLLZNUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({cyclopropyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: ethyl 4-({cyclopropyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)benzoate
• 别名: ethyl 4-[({cyclopropyl[(5-methyl-2-thienyl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.596351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4338274
• LogD (pH = 7.4): 4.433825
• Log P: 4.4338274
• 摩尔折射率: 99.935 cm^3
• 极化性: 37.423656 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7