1-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 769952
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(scc(c1)CN(Cc1c(C)cccc1)CCN(C)C)C(=O)C
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H26N2OS/c1-15-7-5-6-8-18(15)13-21(10-9-20(3)4)12-17-11-19(16(2)22)23-14-17/h5-8,11,14H,9-10,12-13H2,1-4H3
• InChIKey: CQRBTHWBKGVTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• 摩尔折射率: 99.5663 cm^3
• 极化性: 38.19729 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.91375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7927663
• LogD (pH = 7.4): 2.5597675
• Log P: 3.6417105

Provided by Chembridge

• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.86