N-[2-(dimethylamino)ethyl]-3-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 417364
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)C)Cc1cscc1)C
• InChI: InChI=1S/C17H22N2OS/c1-14-5-4-6-16(11-14)17(20)19(9-8-18(2)3)12-15-7-10-21-13-15/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: QQNLLNYCNFGUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-methyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4543423
• LogD (pH = 7.4): 2.209804
• Log P: 3.3082192
• 摩尔折射率: 89.7085 cm^3
• 极化性: 33.89824 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6