2-[(3,4-dimethoxyphenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 449774
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: n1c(oc2c1ccc(C(=O)N(CC=C)CC=C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCN(C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC)CC=C
• InChI: InChI=1S/C23H24N2O4/c1-5-11-25(12-6-2)23(26)17-8-9-18-20(15-17)29-22(24-18)14-16-7-10-19(27-3)21(13-16)28-4/h5-10,13,15H,1-2,11-12,14H2,3-4H3
• InChIKey: FUYMWNHCZHHQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N,N-bis(prop-2-en-1-yl)-1,3-benzoxazole-6-carboxamide
• 别名: N,N-diallyl-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Log P: 3.7224195
• 摩尔折射率: 112.0093 cm^3
• 极化性: 43.616215 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.722417
• LogD (pH = 7.4): 3.7224195

Provided by Chembridge

• Log P: 3.45
• LOG S: -4.13
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0