N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 674051
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-4-9-21(11-12-7-5-6-8-13(12)18)16(23)14-10-15(22)20(3)17(24)19(14)2/h4-8,10H,1,9,11H2,2-3H3
• InChIKey: RVJOCSRTRULOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-N-(prop-2-en-1-yl)pyrimidine-4-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9198645
• LogD (pH = 7.4): 1.9198648
• Log P: 1.9198648
• 摩尔折射率: 93.2637 cm^3
• 极化性: 34.910973 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.85
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 5