9-methoxy-10-[3-(oxolan-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: 823668
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(c2nc(no2)C2COCC2)c2n(c(=O)cc1OC)CCNCC2
• Canonical SMILES: COc1cc(=O)n2c(c1c1onc(n1)C1COCC1)CCNCC2
• InChI: InChI=1S/C16H20N4O4/c1-22-12-8-13(21)20-6-5-17-4-2-11(20)14(12)16-18-15(19-24-16)10-3-7-23-9-10/h8,10,17H,2-7,9H2,1H3
• InChIKey: GRQMXDQPVSICBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-[3-(oxolan-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-(oxolan-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-(tetrahydrofuran-3-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.698976
• LogD (pH = 7.4): -0.944174
• Log P: -0.10981605
• 摩尔折射率: 89.3672 cm^3
• 极化性: 32.756622 Å^3
• 极化表面积: 89.72 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: 0.4
• LOG S: -1.97
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 3