N-(2,3-dihydro-1H-inden-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 415350
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NC1c3c(CC1)cccc3)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H24N2O4/c1-30-22-12-7-16(13-24(22)31-2)14-25-27-21-11-9-18(15-23(21)32-25)26(29)28-20-10-8-17-5-3-4-6-19(17)20/h3-7,9,11-13,15,20H,8,10,14H2,1-2H3,(H,28,29)
• InChIKey: SIBUICZILBSDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.517955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.304939
• LogD (pH = 7.4): 4.304941
• Log P: 4.304941
• 摩尔折射率: 120.9806 cm^3
• 极化性: 47.435143 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 4.8
• LOG S: -6.3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 4