N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(prop-2-en-1-ylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 628389
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N(C(=O)C(SCC=C)C)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C=CCSC(C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-3-9-26-15(2)20(23)22(13-17-5-4-8-21-11-17)12-16-6-7-18-19(10-16)25-14-24-18/h3-8,10-11,15H,1,9,12-14H2,2H3
• InChIKey: YAJCFDYNEVKQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(prop-2-en-1-ylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(prop-2-en-1-ylsulfanyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 2-(allylthio)-N-(1,3-benzodioxol-5-ylmethyl)-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): 3.0091202
• LogD (pH = 7.4): 3.0803723
• Log P: 3.0813818
• 摩尔折射率: 103.2805 cm^3
• 极化性: 40.245373 Å^3
• 极化表面积: 51.66 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: 2.58
• LOG S: -2.81
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8