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

• ChemBase编号: 580580
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O3/c1-2-9-21(12-13-3-5-14(18)6-4-13)16(23)8-11-20-10-7-15(22)19-17(20)24/h2-7,10H,1,8-9,11-12H2,(H,19,22,24)
• InChIKey: YYKDCGHKXAPWQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.322192
• LogD (pH = 7.4): 1.3203542
• Log P: 1.3222156
• 摩尔折射率: 87.2573 cm^3
• 极化性: 32.720905 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7