5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 717401
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(CC2N(CCC2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(CC1CCCN1C)C
• InChI: InChI=1S/C21H25N5O2/c1-25-12-4-5-17(25)14-26(2)19-11-8-16(13-22-19)21-23-20(24-28-21)15-6-9-18(27-3)10-7-15/h6-11,13,17H,4-5,12,14H2,1-3H3
• InChIKey: WQOLZBLNOHXHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-2-pyridinamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.33
• 极化表面积: 67.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8583698
• LogD (pH = 7.4): 2.571928
• Log P: 4.035898
• 摩尔折射率: 131.4655 cm^3
• 极化性: 42.4412 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6