7-chloro-3-[2-(1-ethylpiperidin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 730626
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(=O)c2c(ncn1CCC1CCN(CC1)CC)cc(cc2)Cl
• Canonical SMILES: CCN1CCC(CC1)CCn1cnc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-2-20-8-5-13(6-9-20)7-10-21-12-19-16-11-14(18)3-4-15(16)17(21)22/h3-4,11-13H,2,5-10H2,1H3
• InChIKey: OTVFIYITUKRHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[2-(1-ethylpiperidin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-chloro-3-[2-(1-ethylpiperidin-4-yl)ethyl]quinazolin-4-one
• 别名: 7-chloro-3-[2-(1-ethylpiperidin-4-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6491981
• LogD (pH = 7.4): 0.5406261
• Log P: 2.7632923
• 摩尔折射率: 92.2966 cm^3
• 极化性: 34.225925 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: 3.0
• LOG S: -4.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4