N-[2-(azepane-1-carbonyl)phenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 742469
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1c(C(=O)N2CCCCCC2)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C18H20N4O4/c23-15-11-14(20-18(26)21-15)16(24)19-13-8-4-3-7-12(13)17(25)22-9-5-1-2-6-10-22/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,19,24)(H2,20,21,23,26)
• InChIKey: OISACJGBCUZECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282723
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4494938
• LogD (pH = 7.4): 1.4439775
• Log P: 1.4495646
• 摩尔折射率: 97.1667 cm^3
• 极化性: 35.41099 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 3