N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 380052
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cc(Cl)ccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-3-13(2)22(12-14-5-4-6-15(19)11-14)17(24)8-10-21-9-7-16(23)20-18(21)25/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,20,23,25)
• InChIKey: HTYPJPOMMJJLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-N-(3-chlorobenzyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.34819
• LogD (pH = 7.4): 2.3463526
• Log P: 2.348214
• 摩尔折射率: 96.3744 cm^3
• 极化性: 36.986866 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.97
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7