4-(4-methoxyphenyl)-6-methyl-2-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 371765
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: C1(=C(NC(=O)NC1c1ccc(cc1)OC)C)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: COc1ccc(cc1)C1NC(=O)NC(=C1C(=O)NCCN1CCCOC1=O)C
• InChI: InChI=1S/C19H24N4O5/c1-12-15(17(24)20-8-10-23-9-3-11-28-19(23)26)16(22-18(25)21-12)13-4-6-14(27-2)7-5-13/h4-7,16H,3,8-11H2,1-2H3,(H,20,24)(H2,21,22,25)
• InChIKey: CVHDAHYECCFJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(4-methoxyphenyl)-6-methyl-2-oxo-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.623038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48340648
• LogD (pH = 7.4): -0.48340833
• Log P: -0.483406
• 摩尔折射率: 101.9086 cm^3
• 极化性: 38.782673 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.94
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6