N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 490528
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)CC1CNCC1
• Canonical SMILES: CN(CCN(C(=O)CC1CNCC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H27N3OS/c1-13-4-5-15(21-13)12-19(9-8-18(2)3)16(20)10-14-6-7-17-11-14/h4-5,14,17H,6-12H2,1-3H3
• InChIKey: NNUFYNKEQRDSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.450459
• LogD (pH = 7.4): -2.6026473
• Log P: 1.6444881
• 摩尔折射率: 89.1659 cm^3
• 极化性: 34.526855 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7