2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 429661
• 分子式: C27H30N2O4S
• 平均质量: 478.6031
• 单一同位素质量: 478.19262845
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1c(SC)cccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)Nc1ccccc1SC)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C27H30N2O4S/c1-4-29(5-2)16-21-14-19(20-11-13-24-25(15-20)33-18-32-24)10-12-23(21)31-17-27(30)28-22-8-6-7-9-26(22)34-3/h6-15H,4-5,16-18H2,1-3H3,(H,28,30)
• InChIKey: PJZPCZMFIQQWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-[2-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.072475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2209008
• LogD (pH = 7.4): 3.9101417
• Log P: 5.2815485
• 摩尔折射率: 138.585 cm^3
• 极化性: 54.51641 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.39
• LOG S: -4.07
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6