N,4,6-trimethyl-N-[3-(2-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 491080
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(CCCOc1c(C)cccc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(CCCOc1ccccc1C)C
• InChI: InChI=1S/C18H25N3O3/c1-12-8-5-6-9-15(12)24-11-7-10-21(4)17(22)16-13(2)19-18(23)20-14(16)3/h5-6,8-9,13H,7,10-11H2,1-4H3,(H2,19,20,23)
• InChIKey: FPELOYVTEZCXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-N-[3-(2-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4,6-trimethyl-N-[3-(2-methylphenoxy)propyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,4,6-trimethyl-N-[3-(2-methylphenoxy)propyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7138605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99444103
• LogD (pH = 7.4): 0.9944402
• Log P: 0.9944421
• 摩尔折射率: 94.1266 cm^3
• 极化性: 35.61884 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6