9-methoxy-3-[(4-oxo-4H-chromen-3-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 570820
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(=O)c3c(oc1)cccc3)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C25H27N3O5S/c1-32-21-14-22(29)28-9-8-26(15-17-16-33-20-5-3-2-4-18(20)24(17)30)7-6-19(28)23(21)25(31)27-10-12-34-13-11-27/h2-5,14,16H,6-13,15H2,1H3
• InChIKey: SYZYEKCJOZVMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-oxo-4H-chromen-3-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-[(4-oxochromen-3-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(4-oxo-4H-chromen-3-yl)methyl]-10-(4-thiomorpholinylcarbonyl)-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: 0
• LogD (pH = 5.5): -0.19943893
• LogD (pH = 7.4): 0.42781943
• Log P: 0.44615498
• 摩尔折射率: 133.705 cm^3
• 极化性: 50.131126 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.04
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3