N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 572182
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)OCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H19NO4S/c1-24-15-5-2-13(3-6-15)11-19(8-9-20)18(21)14-4-7-16-17(10-14)23-12-22-16/h2-7,10,20H,8-9,11-12H2,1H3
• InChIKey: ZDWUXDXVGPUYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.55706
• LogD (pH = 7.4): 2.55706
• Log P: 2.55706
• 摩尔折射率: 94.3605 cm^3
• 极化性: 36.252224 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.02
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6