N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 419366
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)NCC2CN(Cc3cc(c(cc3)C)C)CC2)c(onc1C)C
• Canonical SMILES: Cc1cc(ccc1C)CN1CCC(C1)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H27N3O2/c1-13-5-6-17(9-14(13)2)11-23-8-7-18(12-23)10-21-20(24)19-15(3)22-25-16(19)4/h5-6,9,18H,7-8,10-12H2,1-4H3,(H,21,24)
• InChIKey: WJSPMKNYDYAANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.340014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63520783
• LogD (pH = 7.4): 0.94570214
• Log P: 2.57875
• 摩尔折射率: 101.4806 cm^3
• 极化性: 37.64199 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5