3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 847171
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(c2cc(NC(=O)NC(c3nc(sc3)C)C)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(NC(c1csc(n1)C)C)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-6-7-14(9-16(11)22-8-4-5-17(22)23)21-18(24)19-12(2)15-10-25-13(3)20-15/h6-7,9-10,12H,4-5,8H2,1-3H3,(H2,19,21,24)
• InChIKey: MJUADVBOIWAXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.618544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.099
• LogD (pH = 7.4): 2.0998433
• Log P: 2.0998542
• 摩尔折射率: 98.6432 cm^3
• 极化性: 36.940258 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: 2.09
• LOG S: -3.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4