N,N-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline

• ChemBase编号: 437312
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(N(C)C)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H21N5O2/c1-24(2)15-8-5-7-14(13-15)20(26)25-12-6-10-17(25)19-22-18(23-27-19)16-9-3-4-11-21-16/h3-5,7-9,11,13,17H,6,10,12H2,1-2H3
• InChIKey: ZHQWXOOSEWGBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-3-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1883628
• LogD (pH = 7.4): 3.195493
• Log P: 3.1955845
• 摩尔折射率: 114.0826 cm^3
• 极化性: 38.718945 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4