2-(2H-1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 645071
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccc2c(c1)OCO2)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C19H23NO4S/c1-3-15(11-21)20(10-16-6-4-13(2)25-16)19(22)9-14-5-7-17-18(8-14)24-12-23-17/h4-8,15,21H,3,9-12H2,1-2H3
• InChIKey: XJCLKWSBZCBBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.094301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4068477
• LogD (pH = 7.4): 3.4068477
• Log P: 3.4068477
• 摩尔折射率: 96.542 cm^3
• 极化性: 37.53981 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7