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

• ChemBase编号: 852321
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(C(=O)C(C)C)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H24N2O3/c1-14(2)19(22)21(13-16-7-5-6-10-20-16)12-15-8-9-17(23-3)18(11-15)24-4/h5-11,14H,12-13H2,1-4H3
• InChIKey: MQFBFLFVESSJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.640317
• LogD (pH = 7.4): 2.6577618
• Log P: 2.657989
• 摩尔折射率: 92.9332 cm^3
• 极化性: 36.310333 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4