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

• ChemBase编号: 329596
• 分子式: C24H27N3O6S
• 平均质量: 485.55268
• 单一同位素质量: 485.1620566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N3O6S/c1-31-20-14-22(29)27-7-6-25(21(28)13-16-2-3-18-19(12-16)33-15-32-18)5-4-17(27)23(20)24(30)26-8-10-34-11-9-26/h2-3,12,14H,4-11,13,15H2,1H3
• InChIKey: WOLISSJEQCJLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(1,3-benzodioxol-5-ylacetyl)-9-methoxy-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): -0.17221695
• LogD (pH = 7.4): -0.17221439
• Log P: -0.17221436
• 摩尔折射率: 129.3064 cm^3
• 极化性: 48.886234 Å^3
• 极化表面积: 88.62 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: 1.96
• LOG S: -2.34
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3