N-(2,2-dimethyloxan-4-yl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

• ChemBase编号: 572667
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC2CC(OCC2)(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H34N4O/c1-16-7-8-20-17(2)24-22(26-21(20)14-16)27-11-5-6-18(9-12-27)25-19-10-13-28-23(3,4)15-19/h7-8,14,18-19,25H,5-6,9-13,15H2,1-4H3
• InChIKey: RRZOWIFMTAXWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27484214
• LogD (pH = 7.4): 0.7281904
• Log P: 3.6761427
• 摩尔折射率: 115.1413 cm^3
• 极化性: 45.444016 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.62
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3