N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 744757
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncoc1C)C(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(c1ncoc1C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-14-16(21-13-24-14)18(23)20-12-15-8-7-9-19-17(15)22-10-5-3-2-4-6-11-22/h7-9,13H,2-6,10-12H2,1H3,(H,20,23)
• InChIKey: WXTSBFHUBFXTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.179925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8257393
• LogD (pH = 7.4): 2.4992626
• Log P: 2.5236707
• 摩尔折射率: 94.062 cm^3
• 极化性: 34.765766 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.13
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4