3-[(2,3-dimethoxyphenyl)methyl]-4-methoxy-N-methylbenzamide

• ChemBase编号: 331897
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(Cc2c(c(OC)ccc2)OC)cc(C(=O)NC)ccc1OC
• Canonical SMILES: COc1ccc(cc1Cc1cccc(c1OC)OC)C(=O)NC
• InChI: InChI=1S/C18H21NO4/c1-19-18(20)13-8-9-15(21-2)14(11-13)10-12-6-5-7-16(22-3)17(12)23-4/h5-9,11H,10H2,1-4H3,(H,19,20)
• InChIKey: BUNAIPIZTCEDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-4-methoxy-N-methylbenzamide
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-4-methoxy-N-methylbenzamide
• 别名: 3-(2,3-dimethoxybenzyl)-4-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.000085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.666342
• LogD (pH = 7.4): 2.6663425
• Log P: 2.6663425
• 摩尔折射率: 89.1599 cm^3
• 极化性: 33.915386 Å^3
• 极化表面积: 56.79 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: 1
• Log P: 2.75
• LOG S: -3.85
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6