N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 643399
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(Cc1cnccc1)CCOC)CCc1ccncc1
• Canonical SMILES: COCCN(C(=O)CCc1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-22-12-11-20(14-16-3-2-8-19-13-16)17(21)5-4-15-6-9-18-10-7-15/h2-3,6-10,13H,4-5,11-12,14H2,1H3
• InChIKey: WYULIFKFFPGONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-3-(pyridin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-pyridin-4-yl-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7492862
• LogD (pH = 7.4): 0.93537444
• Log P: 0.938125
• 摩尔折射率: 84.9245 cm^3
• 极化性: 32.910038 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.59
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8