N-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(thiophen-3-yl)propanamide

• ChemBase编号: 592808
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CC)CCc1cscc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CCc1cscc1)CC
• InChI: InChI=1S/C18H23NO2S/c1-3-19(18(20)10-9-15-11-12-22-14-15)13-16-7-5-6-8-17(16)21-4-2/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3
• InChIKey: HWUGIVSVLZRNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(thiophen-3-yl)propanamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.756832
• LogD (pH = 7.4): 3.756832
• Log P: 3.756832
• 摩尔折射率: 91.261 cm^3
• 极化性: 35.181778 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8