7,8-dimethyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 849564
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c12c(=O)n(cnc1c(c(cc2)C)C)CCC1N(C(C)C)CCCC1
• Canonical SMILES: CC(N1CCCCC1CCn1cnc2c(c1=O)ccc(c2C)C)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)23-11-6-5-7-17(23)10-12-22-13-21-19-16(4)15(3)8-9-18(19)20(22)24/h8-9,13-14,17H,5-7,10-12H2,1-4H3
• InChIKey: PWAVOEVOHDVBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]-7,8-dimethylquinazolin-4-one
• 别名: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]-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): 0.34629616
• LogD (pH = 7.4): 1.6210527
• Log P: 3.737381
• 摩尔折射率: 101.7426 cm^3
• 极化性: 37.727356 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4