N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 501001
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(CNC(=O)c2cc3ncn(c3cc2)CCO)N(C)C)c(ccs1)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-6-9-26-18(13)17(22(2)3)11-20-19(25)14-4-5-16-15(10-14)21-12-23(16)7-8-24/h4-6,9-10,12,17,24H,7-8,11H2,1-3H3,(H,20,25)
• InChIKey: KFVHKOBBZMYITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.571261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66572005
• LogD (pH = 7.4): 1.1730689
• Log P: 2.096582
• 摩尔折射率: 104.3656 cm^3
• 极化性: 40.59249 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7