3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 844856
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(c(ccs1)C)CN(C(=O)CCc1cc2c(OCO2)cc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1ccc2c(c1)OCO2)Cc1sccc1C)C
• InChI: InChI=1S/C20H26N2O3S/c1-15-8-11-26-19(15)13-22(10-9-21(2)3)20(23)7-5-16-4-6-17-18(12-16)25-14-24-17/h4,6,8,11-12H,5,7,9-10,13-14H2,1-3H3
• InChIKey: VZUKQJSTZFGKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6343854
• LogD (pH = 7.4): 2.3897798
• Log P: 3.4886262
• 摩尔折射率: 103.9119 cm^3
• 极化性: 40.263885 Å^3
• 极化表面积: 42.01 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: 3.44
• LOG S: -4.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8