2,2-dimethyl-N-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 453349
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1CN1CC(CNC(=O)C(C)(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)18(24)20-11-14-9-10-23(12-14)13-16-21-17(22-25-16)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,20,24)
• InChIKey: HGZANDMWYFKVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2261144
• LogD (pH = 7.4): 2.8526309
• Log P: 3.1879044
• 摩尔折射率: 108.6011 cm^3
• 极化性: 37.975094 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6