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

• ChemBase编号: 611228
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C22H22N4O4/c1-25-11-10-23-21(25)13-26(2)22(27)18-12-15(30-24-18)14-29-20-9-8-19(28-3)16-6-4-5-7-17(16)20/h4-12H,13-14H2,1-3H3
• InChIKey: BQSYKVARCRDSEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6943753
• LogD (pH = 7.4): 2.2254179
• Log P: 2.243088
• 摩尔折射率: 111.6576 cm^3
• 极化性: 43.13948 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.03
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6