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

• ChemBase编号: 775189
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-18(15-8-9-15)26-14-23-17)22-13-16-7-6-10-21-19(16)24-11-4-2-1-3-5-12-24/h6-7,10,14-15H,1-5,8-9,11-13H2,(H,22,25)
• InChIKey: DJMZOSJLJDRJSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2495086
• LogD (pH = 7.4): 2.9230318
• Log P: 2.9474401
• 摩尔折射率: 101.2554 cm^3
• 极化性: 37.716644 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5