2-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 382744
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2nc3c(c(n2)C)CCCC3)ccn1
• Canonical SMILES: COc1cccc(c1OC)c1nccn1Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-14-15-7-4-5-9-17(15)24-19(23-14)13-25-12-11-22-21(25)16-8-6-10-18(26-2)20(16)27-3/h6,8,10-12H,4-5,7,9,13H2,1-3H3
• InChIKey: YCCWWWHIAAUUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-{[2-(2,3-dimethoxyphenyl)imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline
• 别名: 2-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-4-methyl-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0763297
• LogD (pH = 7.4): 3.4686573
• Log P: 3.4778187
• 摩尔折射率: 114.375 cm^3
• 极化性: 40.259514 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.69
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5