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

• ChemBase编号: 584390
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(C2CN(CC2)C)C)cc1
• Canonical SMILES: CN1CCC(C1)N(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-26-14-13-19(16-26)27(2)21-12-11-18(15-23-21)22-24-20(25-28-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19H,6,9-10,13-14,16H2,1-2H3
• InChIKey: SXBKBIFLBKRQCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6268154
• LogD (pH = 7.4): 3.4088933
• Log P: 4.559695
• 摩尔折射率: 123.4949 cm^3
• 极化性: 42.77307 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.71
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7