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

• ChemBase编号: 382216
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)C(C1CC1)C1CC1
• InChI: InChI=1S/C21H23N5O3/c1-25(20(14-2-3-14)15-4-5-15)21(27)19-10-18(29-24-19)11-28-17-8-6-16(7-9-17)26-13-22-12-23-26/h6-10,12-15,20H,2-5,11H2,1H3
• InChIKey: QGCHVDHVVQCLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-N-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): 2.5285597
• LogD (pH = 7.4): 2.5286562
• Log P: 2.5286574
• 摩尔折射率: 108.0431 cm^3
• 极化性: 40.754723 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.44
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8