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

• ChemBase编号: 582916
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(N(Cc1cscc1)CCOC)CCc1ccncc1
• Canonical SMILES: COCCN(C(=O)CCc1ccncc1)Cc1cscc1
• InChI: InChI=1S/C16H20N2O2S/c1-20-10-9-18(12-15-6-11-21-13-15)16(19)3-2-14-4-7-17-8-5-14/h4-8,11,13H,2-3,9-10,12H2,1H3
• InChIKey: AFLPTFKBSAJQQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8196738
• LogD (pH = 7.4): 1.9344984
• Log P: 1.9362395
• 摩尔折射率: 84.1872 cm^3
• 极化性: 32.46559 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.62
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8