N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 665669
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N(C(c1ncccc1)COC)(C(=O)CCc1ccncc1)C
• Canonical SMILES: COCC(N(C(=O)CCc1ccncc1)C)c1ccccn1
• InChI: InChI=1S/C17H21N3O2/c1-20(16(13-22-2)15-5-3-4-10-19-15)17(21)7-6-14-8-11-18-12-9-14/h3-5,8-12,16H,6-7,13H2,1-2H3
• InChIKey: CVYBMLZMBRNIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1026326
• LogD (pH = 7.4): 1.2296543
• Log P: 1.2315532
• 摩尔折射率: 84.1476 cm^3
• 极化性: 32.91027 Å^3
• 极化表面积: 55.32 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: 0.69
• LOG S: -0.67
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7