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

• ChemBase编号: 737876
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-18-13-16(22-20(26)23-18)19(25)21-15-10-4-5-11-17(15)27-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2,(H,21,25)(H2,22,23,24,26)
• InChIKey: YFHINZMHBVSMRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282253
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5065982
• LogD (pH = 7.4): 2.5010762
• Log P: 2.506669
• 摩尔折射率: 101.9837 cm^3
• 极化性: 37.918533 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.62
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 7