N-{1-[(2-chlorophenyl)methyl]azepan-3-yl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 435565
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1CN(Cc2c(Cl)cccc2)CCCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCCCN(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-14-10-25(20(28)23-19(14)27)13-18(26)22-16-7-4-5-9-24(12-16)11-15-6-2-3-8-17(15)21/h2-3,6,8,10,16H,4-5,7,9,11-13H2,1H3,(H,22,26)(H,23,27,28)
• InChIKey: KUDHMCBDUDUPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]azepan-3-yl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]azepan-3-yl}-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[1-(2-chlorobenzyl)azepan-3-yl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.003569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2649213
• LogD (pH = 7.4): 1.4392068
• Log P: 1.9159478
• 摩尔折射率: 107.2753 cm^3
• 极化性: 41.46977 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.48
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5