N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 348762
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C23H24N2O5/c1-15-8-9-20(21(10-15)27-3)28-14-22-24-18(13-29-22)23(26)25(2)12-17-11-16-6-4-5-7-19(16)30-17/h4-10,13,17H,11-12,14H2,1-3H3
• InChIKey: KOGFAQDQVGYEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(2-methoxy-4-methylphenoxy)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): 3.3384035
• LogD (pH = 7.4): 3.3384035
• Log P: 3.3384035
• 摩尔折射率: 110.7064 cm^3
• 极化性: 42.47188 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: 2.89
• LOG S: -3.5
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6