N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 723377
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)OCCc2ccc(F)cc2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: Fc1ccc(cc1)CCOc1ccc(cc1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C1CC1
• InChI: InChI=1S/C23H22FN3O4/c24-17-5-1-15(2-6-17)11-12-31-19-9-3-16(4-10-19)14-27(18-7-8-18)22(29)20-13-21(28)26-23(30)25-20/h1-6,9-10,13,18H,7-8,11-12,14H2,(H2,25,26,28,30)
• InChIKey: WJIVTPLIKDHFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-cyclopropyl-N-{4-[2-(4-fluorophenyl)ethoxy]benzyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.812669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6007383
• LogD (pH = 7.4): 2.5846627
• Log P: 2.6009476
• 摩尔折射率: 112.7612 cm^3
• 极化性: 42.417694 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.37
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 8