N-[(4-fluorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 666349
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c1-3-8-21(10-12-4-6-13(18)7-5-12)15(22)9-14-11(2)19-17(24)20-16(14)23/h3-7H,1,8-10H2,2H3,(H2,19,20,23,24)
• InChIKey: MPYKQZMAFSWCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(4-fluorobenzyl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1054778
• LogD (pH = 7.4): 1.1042507
• Log P: 1.1054935
• 摩尔折射率: 88.0192 cm^3
• 极化性: 32.720905 Å^3
• 极化表面积: 78.51 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: 0.82
• LOG S: -2.32
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6