7,8-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 651899
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Cc1ccc2c(c1C)ncn(c2=O)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H27N3O/c1-12-7-8-15-16(13(12)2)20-11-22(17(15)23)14-9-18(3,4)21-19(5,6)10-14/h7-8,11,14,21H,9-10H2,1-6H3
• InChIKey: UGQODMJDCKWEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7,8-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)quinazolin-4-one
• 别名: 7,8-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)quinazolin-4(3H)-one

理论计算性质

JChem

• 摩尔折射率: 96.1489 cm^3
• 极化性: 35.883667 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22010927
• LogD (pH = 7.4): 0.21871237
• Log P: 3.013322

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.18