N-(cyclopropylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(propan-2-yl)benzamide

• ChemBase编号: 578389
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)N(c2c(C(=O)N(CC3CC3)C(C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(C(C)C)CC1CC1
• InChI: InChI=1S/C18H23N3O3/c1-12(2)21(11-13-7-8-13)17(23)14-5-3-4-6-15(14)20-10-9-16(22)19-18(20)24/h3-6,12-13H,7-11H2,1-2H3,(H,19,22,24)
• InChIKey: PSGHSCZVKRPEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)-N-isopropylbenzamide
• 别名: N-(cyclopropylmethyl)-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5203782
• LogD (pH = 7.4): 1.5202984
• Log P: 1.5203794
• 摩尔折射率: 90.401 cm^3
• 极化性: 34.389885 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.53
• LOG S: -2.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5