3-{1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 792181
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(c1nc(c2c3c(cnc2C)CNCC3)no1)C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C(n1cnc3c(c1=O)cccc3)C)CCNC2
• InChI: InChI=1S/C21H20N6O2/c1-12-18(15-7-8-22-9-14(15)10-23-12)19-25-20(29-26-19)13(2)27-11-24-17-6-4-3-5-16(17)21(27)28/h3-6,10-11,13,22H,7-9H2,1-2H3
• InChIKey: XTQGVEFFCAGAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-one
• 别名: 3-{1-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1890519
• LogD (pH = 7.4): 0.37179285
• Log P: 1.9175483
• 摩尔折射率: 121.249 cm^3
• 极化性: 40.76336 Å^3
• 极化表面积: 96.51 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.6
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 3