5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 570347
• 分子式: C21H20N4O5
• 平均质量: 408.4073
• 单一同位素质量: 408.14336976
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C21H20N4O5/c1-13-18(24-30-22-13)11-25(2)21(26)17-10-14(29-23-17)12-28-20-9-8-19(27-3)15-6-4-5-7-16(15)20/h4-10H,11-12H2,1-3H3
• InChIKey: BTHMMJQPVPIPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8664029
• LogD (pH = 7.4): 1.8664029
• Log P: 1.8664029
• 摩尔折射率: 108.919 cm^3
• 极化性: 41.47638 Å^3
• 极化表面积: 103.72 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: 2.48
• LOG S: -3.77
• 极化表面积: 103.72 Å^2
• 可自由旋转的化学键: 6