N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 641986
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1noc(c1)COc1cnc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-7-8-16(10-21-12)27-11-17-9-18(23-28-17)20(26)24(5)14(3)19-13(2)22-25(6)15(19)4/h7-10,14H,11H2,1-6H3
• InChIKey: GVXOKCKXNYZFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1112705
• LogD (pH = 7.4): 1.3185123
• Log P: 1.3219744
• 摩尔折射率: 117.0637 cm^3
• 极化性: 39.382553 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.44
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6