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

• ChemBase编号: 422389
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H24N6O3/c1-24-9-3-4-16(24)11-25(2)20(27)19-10-18(29-23-19)12-28-17-7-5-15(6-8-17)26-14-21-13-22-26/h5-8,10,13-14,16H,3-4,9,11-12H2,1-2H3
• InChIKey: CEUBCYYHMCLPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-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-[(1-methylpyrrolidin-2-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-2-pyrrolidinyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2431427
• LogD (pH = 7.4): 0.531086
• Log P: 1.3919449
• 摩尔折射率: 109.7192 cm^3
• 极化性: 41.168472 Å^3
• 极化表面积: 89.52 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: 1.76
• LOG S: -2.0
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7