N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 749234
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)c1cc(c(cc1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(c(c1)C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H26N2OS/c1-14-6-8-17(12-15(14)2)19(22)21(11-10-20(4)5)13-18-9-7-16(3)23-18/h6-9,12H,10-11,13H2,1-5H3
• InChIKey: KOZUEHMOCASRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 4.4
• LOG S: -5.37
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 99.5901 cm^3
• 极化性: 37.4279 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7460814
• LogD (pH = 7.4): 3.5015464
• Log P: 4.599941