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

• ChemBase编号: 714642
• 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)Cc1ncccc1
• Canonical SMILES: CCC(C(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C21H28N2O3/c1-5-17(6-2)21(24)23(15-18-9-7-8-12-22-18)14-16-10-11-19(25-3)20(13-16)26-4/h7-13,17H,5-6,14-15H2,1-4H3
• InChIKey: ISOKOHKLDLNMLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.529454
• LogD (pH = 7.4): 3.546899
• Log P: 3.5471265
• 摩尔折射率: 102.1352 cm^3
• 极化性: 39.99428 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: -2.92
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5