[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase编号: 782571
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c2c([nH]c1CNCc1cc(no1)c1cc(OC)ccc1)c(c(cc2)C)C
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H22N4O2/c1-13-7-8-18-21(14(13)2)24-20(23-18)12-22-11-17-10-19(25-27-17)15-5-4-6-16(9-15)26-3/h4-10,22H,11-12H2,1-3H3,(H,23,24)
• InChIKey: ITPPBKQEYOFUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.079129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8094673
• LogD (pH = 7.4): 3.7542539
• Log P: 3.8022861
• 摩尔折射率: 104.7854 cm^3
• 极化性: 42.465744 Å^3
• 极化表面积: 75.97 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.51
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 6