N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 762195
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)CCC)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-8-16-13-17(21-24-16)19(23)20-18(14-22-11-6-7-12-22)15-9-4-3-5-10-15/h3-5,9-10,13,18H,2,6-8,11-12,14H2,1H3,(H,20,23)
• InChIKey: FMVOOKIYLHPSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.490202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.635706
• LogD (pH = 7.4): 2.4063373
• Log P: 3.1732924
• 摩尔折射率: 95.2207 cm^3
• 极化性: 36.037243 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: 2.48
• LOG S: -3.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7