2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 740698
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1cscc1)C
• Canonical SMILES: CN(C(C(=O)N(Cc1cscc1)C)c1cccc(c1)C)C
• InChI: InChI=1S/C17H22N2OS/c1-13-6-5-7-15(10-13)16(18(2)3)17(20)19(4)11-14-8-9-21-12-14/h5-10,12,16H,11H2,1-4H3
• InChIKey: RANWOFZJYZLBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3709335
• LogD (pH = 7.4): 2.963626
• Log P: 3.263328
• 摩尔折射率: 88.8058 cm^3
• 极化性: 34.113934 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5