N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 648113
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(nnc(o1)COC)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C13H22N4O3/c1-13(5-6-16(2)8-13)9-17(3)12(18)11-15-14-10(20-11)7-19-4/h5-9H2,1-4H3
• InChIKey: VYWXGWKSQBTCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8370235
• LogD (pH = 7.4): -2.1189284
• Log P: -0.8440874
• 摩尔折射率: 76.1389 cm^3
• 极化性: 28.26557 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.56
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5