3-{[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}-N-(3,5-dimethylphenyl)propanamide

• ChemBase编号: 696487
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1CN(CCC(=O)Nc1cc(cc(c1)C)C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)CCC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)10-15(9-12)19-16(23)6-7-22(3)11-17-20-18(21-24-17)14-4-5-14/h8-10,14H,4-7,11H2,1-3H3,(H,19,23)
• InChIKey: PENSXPHRAFATIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}-N-(3,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-{[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}-N-(3,5-dimethylphenyl)propanamide
• 别名: 3-[[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]-N-(3,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.172477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0286999
• LogD (pH = 7.4): 3.2316113
• Log P: 3.3239305
• 摩尔折射率: 95.7111 cm^3
• 极化性: 35.213028 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7