2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 456870
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H21N3O5/c1-14-8-19(30-24-14)11-25(2)22(26)20-12-29-21(23-20)13-28-18-7-5-15-4-6-17(27-3)9-16(15)10-18/h4-10,12H,11,13H2,1-3H3
• InChIKey: NOLKEHSRDSDJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2111392
• LogD (pH = 7.4): 2.2111435
• Log P: 2.2111435
• 摩尔折射率: 109.107 cm^3
• 极化性: 42.30986 Å^3
• 极化表面积: 90.83 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: 0.88
• LOG S: -2.92
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 7