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

• ChemBase编号: 668091
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C16H15N5O2/c22-16(13-14(11-3-4-11)23-10-20-13)19-8-12-2-1-5-18-15(12)21-7-6-17-9-21/h1-2,5-7,9-11H,3-4,8H2,(H,19,22)
• InChIKey: BUDNPJASCOIXCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41203818
• LogD (pH = 7.4): 0.83918685
• Log P: 0.86305726
• 摩尔折射率: 93.4312 cm^3
• 极化性: 30.86941 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -4.62
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5