N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 656272
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H20N4O5/c1-20-14(9-15(23)21(2)18(20)26)17(25)19-11-8-16(24)22(10-11)12-4-6-13(27-3)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,19,25)
• InChIKey: RTNKMXHFGWLXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.630538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6196442
• LogD (pH = 7.4): -0.61964405
• Log P: -0.61964405
• 摩尔折射率: 96.1285 cm^3
• 极化性: 36.33731 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.26
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4