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

• ChemBase编号: 438894
• 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)NCC(n1ncc(c1)C)C
• Canonical SMILES: CC(n1ncc(c1)C)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-12-8-18-21(10-12)13(2)9-17-16(22)15-7-14(24-19-15)11-20-3-5-23-6-4-20/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,17,22)
• InChIKey: BOCOMDRPAAZYSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.193785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42942023
• LogD (pH = 7.4): 0.5977964
• Log P: 0.6004327
• 摩尔折射率: 101.0502 cm^3
• 极化性: 33.60895 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: -1.25
• LOG S: -1.87
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6