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

• ChemBase编号: 509146
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-4-5-10-22(12-13-8-6-7-9-14(13)19)17(24)15-11-16(23)21(3)18(25)20(15)2/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: MFYNVSBORJXJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0511708
• LogD (pH = 7.4): 2.0511713
• Log P: 2.0511713
• 摩尔折射率: 93.3862 cm^3
• 极化性: 34.798874 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 6