2-[({[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 620134
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCC1(C(=O)N(CCC1)CCOC)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H24N4O4/c1-26-10-9-22-8-4-7-18(25,17(22)24)12-19-11-15-20-14-6-3-2-5-13(14)16(23)21-15/h2-3,5-6,19,25H,4,7-12H2,1H3,(H,20,21,23)
• InChIKey: PGGGMJMYWWZXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}amino)methyl]-3H-quinazolin-4-one
• 别名: 2-[({[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}amino)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.663967
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.998539
• LogD (pH = 7.4): -0.7532773
• Log P: -0.64308196
• 摩尔折射率: 97.8112 cm^3
• 极化性: 36.767883 Å^3
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 7