3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 672494
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-12-18(13(2)26-21-12)16-8-5-9-23(16)17(24)10-22-11-20-15-7-4-3-6-14(15)19(22)25/h3-4,6-7,11,16H,5,8-10H2,1-2H3
• InChIKey: LPMLLRQFPXGMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.157545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9511455
• LogD (pH = 7.4): 0.9523104
• Log P: 0.9523252
• 摩尔折射率: 98.5033 cm^3
• 极化性: 35.65786 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.78
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3