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

• ChemBase编号: 832958
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C21H25N3O4/c1-23(2)9-10-24(3)21(25)19-13-28-20(22-19)14-27-18-8-6-15-5-7-17(26-4)11-16(15)12-18/h5-8,11-13H,9-10,14H2,1-4H3
• InChIKey: MLEPOPVTADXPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-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): -0.7652642
• LogD (pH = 7.4): 0.9900521
• Log P: 2.0893984
• 摩尔折射率: 106.6025 cm^3
• 极化性: 42.004925 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.8
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8