N,3-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 638790
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(C(=O)N(Cc2c(CN3CCCC3)cccc2)C)ON=C(C1)C
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)C1ON=C(C1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-11-17(23-19-14)18(22)20(2)12-15-7-3-4-8-16(15)13-21-9-5-6-10-21/h3-4,7-8,17H,5-6,9-13H2,1-2H3
• InChIKey: UPHSSBSQNSWEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N,3-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.389728
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3932321
• LogD (pH = 7.4): 0.19490871
• Log P: 1.8340786
• 摩尔折射率: 90.7809 cm^3
• 极化性: 35.115196 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.09
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 5