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

• ChemBase编号: 773863
• 分子式: C21H37N5O3
• 平均质量: 407.55018
• 单一同位素质量: 407.28964007
• SMILES: c1(CC(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)nonc1C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1nonc1C)CC1CCCN1CC
• InChI: InChI=1S/C21H37N5O3/c1-4-25-9-5-6-19(25)16-26(21(27)14-20-17(2)22-29-23-20)15-18-7-10-24(11-8-18)12-13-28-3/h18-19H,4-16H2,1-3H3
• InChIKey: CHUIGBLOJYFQGV-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}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.437481
• LogD (pH = 7.4): -2.0469027
• Log P: 0.6389178
• 摩尔折射率: 114.8628 cm^3
• 极化性: 43.868298 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: 0.2
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8