N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 721733
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(cc(C(=O)NCC)cc1)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C18H22N4O2S/c1-3-19-16(23)13-6-7-14(12(2)11-13)21-18(24)22-9-4-5-15(22)17-20-8-10-25-17/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,19,23)(H,21,24)
• InChIKey: DROVPCQZMIYKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(ethylcarbamoyl)-2-methylphenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-{4-[(ethylamino)carbonyl]-2-methylphenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3433297
• LogD (pH = 7.4): 2.343491
• Log P: 2.3434947
• 摩尔折射率: 99.5903 cm^3
• 极化性: 36.823257 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4