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

• ChemBase编号: 781439
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H20N4O3/c22-17(14-15(12-3-4-12)24-11-20-14)19-10-13-2-1-5-18-16(13)21-6-8-23-9-7-21/h1-2,5,11-12H,3-4,6-10H2,(H,19,22)
• InChIKey: RNVNTKLGELWYSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3238244
• LogD (pH = 7.4): 0.9674533
• Log P: 0.98943615
• 摩尔折射率: 88.9859 cm^3
• 极化性: 32.934734 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.76
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5