2-(dimethylamino)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]benzamide

• ChemBase编号: 822105
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)c1c(N(C)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C19H22N4O2/c1-23(2)17-7-5-4-6-14(17)19(24)20-11-10-18-21-15-9-8-13(25-3)12-16(15)22-18/h4-9,12H,10-11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: JZQLURKPIIBNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]benzamide
• 别名: 2-(dimethylamino)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.744573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9573739
• LogD (pH = 7.4): 2.311429
• Log P: 2.3188453
• 摩尔折射率: 98.4744 cm^3
• 极化性: 38.094433 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.04
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6