({1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-2-yl}methyl)diethylamine

• ChemBase编号: 776768
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(noc1c1cnc(N2C(CN(CC)CC)CCC2)cc1)C1CC1
• Canonical SMILES: CCN(CC1CCCN1c1ccc(cn1)c1onc(n1)C1CC1)CC
• InChI: InChI=1S/C19H27N5O/c1-3-23(4-2)13-16-6-5-11-24(16)17-10-9-15(12-20-17)19-21-18(22-25-19)14-7-8-14/h9-10,12,14,16H,3-8,11,13H2,1-2H3
• InChIKey: UHUUIXMKZXFLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-2-yl}methyl)diethylamine
• IUPAC传统名: ({1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-2-yl}methyl)diethylamine
• 别名: ({1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-pyrrolidinyl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30358183
• LogD (pH = 7.4): 1.6847389
• Log P: 3.8034081
• 摩尔折射率: 111.112 cm^3
• 极化性: 38.043888 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: 3.48
• LOG S: -3.29
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4