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

• ChemBase编号: 469081
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H19N5O4/c1-14-3-6-17(28-14)10-24(2)20(26)19-9-18(29-23-19)11-27-16-7-4-15(5-8-16)25-13-21-12-22-25/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: GXCDXHMVRVBBRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.891919
• LogD (pH = 7.4): 1.8920157
• Log P: 1.8920169
• 摩尔折射率: 106.6421 cm^3
• 极化性: 39.414772 Å^3
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 7