3-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-ethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 613756
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)CC)CC1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(=O)n(cn2)CC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H25N3O2/c1-2-14-3-6-18-17(11-14)20(25)23(13-21-18)12-15-7-9-22(10-8-15)19(24)16-4-5-16/h3,6,11,13,15-16H,2,4-5,7-10,12H2,1H3
• InChIKey: UDQCQZHHTPIWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-ethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-ethylquinazolin-4-one
• 别名: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-6-ethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3975663
• LogD (pH = 7.4): 2.400468
• Log P: 2.4005053
• 摩尔折射率: 99.3778 cm^3
• 极化性: 36.75471 Å^3
• 极化表面积: 52.98 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: 1.18
• LOG S: -2.68
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4