N-[(4-fluorophenyl)methyl]-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 734704
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CC1CCCO1
• InChI: InChI=1S/C17H18FN3O4/c18-12-5-3-11(4-6-12)9-21(10-13-2-1-7-25-13)16(23)14-8-15(22)20-17(24)19-14/h3-6,8,13H,1-2,7,9-10H2,(H2,19,20,22,24)
• InChIKey: PTXIWNSFSMLNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2,6-dioxo-N-(oxolan-2-ylmethyl)-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(4-fluorobenzyl)-2,6-dioxo-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6982999
• LogD (pH = 7.4): 0.68223375
• Log P: 0.6985091
• 摩尔折射率: 87.9739 cm^3
• 极化性: 33.000412 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5