2-(dimethylamino)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 512499
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C(c1ccc(cc1)C)N(C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-8-16(9-7-15)21(25(2)3)22(27)26(4)13-12-20-23-18-11-10-17(28-5)14-19(18)24-20/h6-11,14,21H,12-13H2,1-5H3,(H,23,24)
• InChIKey: BPMKNCBGNWFTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.138758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55333686
• LogD (pH = 7.4): 2.601111
• Log P: 2.9216523
• 摩尔折射率: 111.1001 cm^3
• 极化性: 44.159843 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.76
• LOG S: -5.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7