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

• ChemBase编号: 692546
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CC1OCCC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C22H24N2O5/c1-24(12-19-4-3-9-27-19)22(25)20-13-29-21(23-20)14-28-18-8-6-15-5-7-17(26-2)10-16(15)11-18/h5-8,10-11,13,19H,3-4,9,12,14H2,1-2H3
• InChIKey: HKQGJBRDXRRXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-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): 2.4893427
• LogD (pH = 7.4): 2.4893427
• Log P: 2.4893427
• 摩尔折射率: 106.8381 cm^3
• 极化性: 42.290344 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.77
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7