N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 684892
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)Cc1ccncc1
• Canonical SMILES: CN(CCN(C(=O)Cc1ccncc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-14-4-5-16(22-14)13-20(11-10-19(2)3)17(21)12-15-6-8-18-9-7-15/h4-9H,10-13H2,1-3H3
• InChIKey: NZYFQEYBSUXZGH-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-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-4-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6319674
• LogD (pH = 7.4): 1.2350676
• Log P: 2.335591
• 摩尔折射率: 91.4022 cm^3
• 极化性: 35.055218 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.99
• LOG S: -1.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7