N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 518662
• 分子式: C20H35N5O3
• 平均质量: 393.5236
• 单一同位素质量: 393.27399001
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)nonc1C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1nonc1C)CC1CCCN1CC
• InChI: InChI=1S/C20H35N5O3/c1-4-24-9-5-6-18(24)15-25(20(26)19-16(2)21-28-22-19)14-17-7-10-23(11-8-17)12-13-27-3/h17-18H,4-15H2,1-3H3
• InChIKey: XQJFAJODEOGKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.096187
• LogD (pH = 7.4): -1.6573808
• Log P: 0.6587524
• 摩尔折射率: 110.8114 cm^3
• 极化性: 41.83371 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: 0.01
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7