N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 682825
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C22H23NO4/c1-15-8-10-19(27-15)17-6-5-7-18(13-17)22(24)23(2)14-16-9-11-20(25-3)21(12-16)26-4/h5-13H,14H2,1-4H3
• InChIKey: KPUMKERHXUOJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-N-methyl-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.587402
• LogD (pH = 7.4): 3.587402
• Log P: 3.587402
• 摩尔折射率: 105.1456 cm^3
• 极化性: 41.05251 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6