N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 457507
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(C)cccc1C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H24N2O4/c1-15-7-6-8-16(2)22(15)27-14-19-12-20(24-29-19)23(26)25(3)13-18-11-17-9-4-5-10-21(17)28-18/h4-10,12,18H,11,13-14H2,1-3H3
• InChIKey: OHMPQFSZEPYZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2,6-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(2,6-dimethylphenoxy)methyl]-N-methylisoxazole-3-carboxamide

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: 41.706566 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: 2.53
• LOG S: -4.22
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6