N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 734097
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H24N2O4/c1-15-8-9-18(10-16(15)2)27-14-20-12-21(24-29-20)23(26)25(3)13-19-11-17-6-4-5-7-22(17)28-19/h4-10,12,19H,11,13-14H2,1-3H3
• InChIKey: TUFMMUGPGWBUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(3,4-dimethylphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.278985
• LogD (pH = 7.4): 4.278985
• Log P: 4.278985
• 摩尔折射率: 110.5675 cm^3
• 极化性: 41.704185 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.36
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6