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

• ChemBase编号: 849454
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C20H19N5O3/c1-13-8-15(23-22-13)11-25(2)20(26)19-10-17(28-24-19)12-27-16-5-6-18-14(9-16)4-3-7-21-18/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: YTVRYIVRHIBJFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9232407
• LogD (pH = 7.4): 1.9750754
• Log P: 1.9757819
• 摩尔折射率: 103.8019 cm^3
• 极化性: 39.724503 Å^3
• 极化表面积: 97.14 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: 1.61
• LOG S: -4.9
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6