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

• ChemBase编号: 499048
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1ncoc1C1CC1)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-21(4-2)16-13(6-5-9-18-16)10-19-17(22)14-15(12-7-8-12)23-11-20-14/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,22)
• InChIKey: PSEBODJENSWBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.086784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2197485
• LogD (pH = 7.4): 1.8968377
• Log P: 1.9215525
• 摩尔折射率: 89.4086 cm^3
• 极化性: 32.928387 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.16
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4