N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butanamide

• ChemBase编号: 745793
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N(C(=O)C(CC)CC)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: CCC(C(=O)N(Cc1ccncc1)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C21H28N2O3/c1-5-18(6-2)21(24)23(14-16-9-11-22-12-10-16)15-17-7-8-19(25-3)20(13-17)26-4/h7-13,18H,5-6,14-15H2,1-4H3
• InChIKey: QQWANIURMRPBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-N-(pyridin-4-ylmethyl)butanamide
• 别名: N-(3,4-dimethoxybenzyl)-2-ethyl-N-(4-pyridinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.356054
• LogD (pH = 7.4): 3.464035
• Log P: 3.4656546
• 摩尔折射率: 102.6574 cm^3
• 极化性: 39.993164 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.25
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5