N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 449883
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H23N5O3/c1-3-5-16-11-17(25-24-16)13-27(2)22(28)21-12-19(30-26-21)14-29-18-7-8-20-15(10-18)6-4-9-23-20/h4,6-12H,3,5,13-14H2,1-2H3,(H,24,25)
• InChIKey: YVYZOYOVVFJVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8903542
• LogD (pH = 7.4): 2.9421666
• Log P: 2.942873
• 摩尔折射率: 112.9269 cm^3
• 极化性: 43.40228 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.67
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6