9-methoxy-10-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 380179
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(c2nc(no2)c2nnccc2)c2n(c(=O)cc1OC)CCNCC2
• Canonical SMILES: COc1cc(=O)n2c(c1c1onc(n1)c1cccnn1)CCNCC2
• InChI: InChI=1S/C16H16N6O3/c1-24-12-9-13(23)22-8-7-17-6-4-11(22)14(12)16-19-15(21-25-16)10-3-2-5-18-20-10/h2-3,5,9,17H,4,6-8H2,1H3
• InChIKey: SFNPSFJFRDLHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8678644
• LogD (pH = 7.4): -1.1130606
• Log P: -0.27870256
• 摩尔折射率: 103.4926 cm^3
• 极化性: 33.9832 Å^3
• 极化表面积: 106.27 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: 8
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.34
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 3