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

• ChemBase编号: 422072
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H22N6O3/c1-23-8-7-15(10-23)24(2)19(26)18-9-17(28-22-18)11-27-16-5-3-14(4-6-16)25-13-20-12-21-25/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3
• InChIKey: LKPNUTDFBLFXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): -1.4665552
• LogD (pH = 7.4): 0.2781323
• Log P: 0.8745822
• 摩尔折射率: 105.0746 cm^3
• 极化性: 39.33327 Å^3
• 极化表面积: 89.52 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: 8
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.09
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 6