N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}aniline

• ChemBase编号: 389998
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(on1)C(Nc1ccccc1)(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(Nc1ccccc1)(C)C)CCNC2
• InChI: InChI=1S/C20H23N5O/c1-13-17(16-9-10-21-11-14(16)12-22-13)18-23-19(26-25-18)20(2,3)24-15-7-5-4-6-8-15/h4-8,12,21,24H,9-11H2,1-3H3
• InChIKey: ALHCJDWXCIMDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}aniline
• IUPAC传统名: N-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl}aniline
• 别名: N-{1-methyl-1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline

理论计算性质

JChem

• Acid pKa: 16.391697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19231068
• LogD (pH = 7.4): 1.3684081
• Log P: 2.9141264
• 摩尔折射率: 114.418 cm^3
• 极化性: 39.08494 Å^3
• 极化表面积: 75.87 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: 2
• Log P: 1.5
• LOG S: -2.02
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4