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

• ChemBase编号: 530188
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c2c(CNC(=O)C3ON=C(C3)C(C)C)cccn2)cncc1
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C16H19N5O2/c1-11(2)13-8-14(23-20-13)16(22)19-9-12-4-3-5-18-15(12)21-7-6-17-10-21/h3-7,10-11,14H,8-9H2,1-2H3,(H,19,22)
• InChIKey: SLOXJSMLWPPVIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.593652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1912205
• LogD (pH = 7.4): 1.6227531
• Log P: 1.64668
• 摩尔折射率: 95.1069 cm^3
• 极化性: 32.497974 Å^3
• 极化表面积: 81.4 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: 1.18
• LOG S: -3.33
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 4