3-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}amino)-4-methylbenzamide

• ChemBase编号: 592513
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1C)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1cc(ccc1C)C(=O)N)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-5-7-15(18(20)24)11-17(13)21-19(25)23(10-9-22(3)4)12-16-8-6-14(2)26-16/h5-8,11H,9-10,12H2,1-4H3,(H2,20,24)(H,21,25)
• InChIKey: XTBAPPNREOHFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}amino)-4-methylbenzamide
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]carbamoyl}amino)-4-methylbenzamide
• 别名: 3-[({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}carbonyl)amino]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.16965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1380124
• LogD (pH = 7.4): 1.893696
• Log P: 2.9906843
• 摩尔折射率: 108.0886 cm^3
• 极化性: 39.84823 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7