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

• ChemBase编号: 826352
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(c2c(cc(NC(=O)NCc3nc(c(s3)C)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-9-14(6-7-15(11)22-8-4-5-17(22)23)21-18(24)19-10-16-20-12(2)13(3)25-16/h6-7,9H,4-5,8,10H2,1-3H3,(H2,19,21,24)
• InChIKey: LQDOWHNXICSGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.6797905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1763513
• LogD (pH = 7.4): 2.176943
• Log P: 2.176951
• 摩尔折射率: 99.2056 cm^3
• 极化性: 36.86265 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: 2.72
• LOG S: -4.14
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4