3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 765417
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(c(onc1C)C)CCC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C20H26FN3O2/c1-14-18(15(2)26-23-14)9-10-20(25)22-13-19(24-11-3-4-12-24)16-5-7-17(21)8-6-16/h5-8,19H,3-4,9-13H2,1-2H3,(H,22,25)
• InChIKey: VDFCICDCOVUGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.740108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21419616
• LogD (pH = 7.4): 1.9513748
• Log P: 2.5191572
• 摩尔折射率: 99.928 cm^3
• 极化性: 37.679222 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.55
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7