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

• ChemBase编号: 552603
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(c(ccs1)C)CN(C(=O)CN)CCN(C)C
• Canonical SMILES: NCC(=O)N(Cc1sccc1C)CCN(C)C
• InChI: InChI=1S/C12H21N3OS/c1-10-4-7-17-11(10)9-15(12(16)8-13)6-5-14(2)3/h4,7H,5-6,8-9,13H2,1-3H3
• InChIKey: ULVLLASEDXVOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6793566
• LogD (pH = 7.4): -1.2398489
• Log P: 0.66235435
• 摩尔折射率: 72.1818 cm^3
• 极化性: 27.888508 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.21
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6