3-(2,2-dimethyloxan-4-yl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 583737
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-11-5-6-14-15(12(11)2)18-10-19(16(14)20)13-7-8-21-17(3,4)9-13/h5-6,10,13H,7-9H2,1-4H3
• InChIKey: VGQUHSDVKULINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-7,8-dimethylquinazolin-4-one
• 别名: 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6324263
• LogD (pH = 7.4): 2.6335835
• Log P: 2.6335983
• 摩尔折射率: 85.411 cm^3
• 极化性: 31.36339 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.12
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 1