5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 459684
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(=O)n(cnc2c1c(OC)ccc2)CCC1N(C)CCCC1
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)CCC1CCCCN1C
• InChI: InChI=1S/C17H23N3O2/c1-19-10-4-3-6-13(19)9-11-20-12-18-14-7-5-8-15(22-2)16(14)17(20)21/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3
• InChIKey: QMHGFUZZWVXUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4049011
• LogD (pH = 7.4): 0.20406336
• Log P: 1.779484
• 摩尔折射率: 88.956 cm^3
• 极化性: 33.02973 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4