N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 350229
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-3-13(15-4-5-17-20(15)2)18-16(22)14-10-12(24-19-14)11-21-6-8-23-9-7-21/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: FBEQRSVCJHBHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.319511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28134304
• LogD (pH = 7.4): 0.4496535
• Log P: 0.45228705
• 摩尔折射率: 100.9341 cm^3
• 极化性: 33.6034 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.74
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6