N-methyl-N-[2-(piperidin-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 388752
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CCN1CCCCC1
• InChI: InChI=1S/C21H26N6O3/c1-25(11-12-26-9-3-2-4-10-26)21(28)20-13-19(30-24-20)14-29-18-7-5-17(6-8-18)27-16-22-15-23-27/h5-8,13,15-16H,2-4,9-12,14H2,1H3
• InChIKey: WPLKNHVRGZDXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(piperidin-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(piperidin-1-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(1-piperidinyl)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7395661
• LogD (pH = 7.4): 1.0295408
• Log P: 1.7767465
• 摩尔折射率: 114.65 cm^3
• 极化性: 43.004543 Å^3
• 极化表面积: 89.52 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: 8
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.66
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 8