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

• ChemBase编号: 522190
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C14H19N5O3/c1-10-6-11(17-16-10)8-15-14(20)13-7-12(22-18-13)9-19-2-4-21-5-3-19/h6-7H,2-5,8-9H2,1H3,(H,15,20)(H,16,17)
• InChIKey: AUKNBVROJXAHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.052067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42048442
• LogD (pH = 7.4): -0.25209305
• Log P: -0.24945433
• 摩尔折射率: 81.5253 cm^3
• 极化性: 29.94878 Å^3
• 极化表面积: 96.28 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: 2
• Log P: -1.67
• LOG S: -1.3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5