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

• ChemBase编号: 338655
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccccc1OCC
• InChI: InChI=1S/C19H23N3O4/c1-5-11-22(13-14-9-7-8-10-16(14)26-6-2)18(24)15-12-17(23)21(4)19(25)20(15)3/h5,7-10,12H,1,6,11,13H2,2-4H3
• InChIKey: BYDDSTPDSOTRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5149565
• LogD (pH = 7.4): 1.5149568
• Log P: 1.5149568
• 摩尔折射率: 99.6707 cm^3
• 极化性: 37.377605 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 7