N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 850732
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(CCOc1c(F)cccc1)CC)C
• Canonical SMILES: CCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)CCOc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3S/c1-4-22(9-10-25-15-8-6-5-7-14(15)19)17(24)13(3)26-18-20-12(2)11-16(23)21-18/h5-8,11,13H,4,9-10H2,1-3H3,(H,20,21,23)
• InChIKey: OEDOVCQJZAFFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.695632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5860465
• LogD (pH = 7.4): 2.5673442
• Log P: 2.586292
• 摩尔折射率: 100.947 cm^3
• 极化性: 38.085518 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8