N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 406135
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cc(=O)n(c(=O)n1C)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O5/c1-11(12-5-6-14-15(9-12)26-8-7-25-14)19(2)17(23)13-10-16(22)21(4)18(24)20(13)3/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: TZQQRTMOIJOBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51427764
• LogD (pH = 7.4): 0.5142778
• Log P: 0.5142778
• 摩尔折射率: 94.6724 cm^3
• 极化性: 35.78253 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3