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

• ChemBase编号: 843808
• 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(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C21H26N6O3/c1-25-10-4-3-5-17(25)12-26(2)21(28)20-11-19(30-24-20)13-29-18-8-6-16(7-9-18)27-15-22-14-23-27/h6-9,11,14-15,17H,3-5,10,12-13H2,1-2H3
• InChIKey: AXIUQBMGLJSAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-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-methylpiperidin-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-piperidinyl)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): -0.6901226
• LogD (pH = 7.4): 1.0798066
• Log P: 1.8365135
• 摩尔折射率: 114.3202 cm^3
• 极化性: 43.00454 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: 2.32
• LOG S: -2.45
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7