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

• ChemBase编号: 681614
• 分子式: C23H27N3O4S2
• 平均质量: 473.60818
• 单一同位素质量: 473.14429836
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CSc1ccccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C23H27N3O4S2/c1-30-19-15-20(27)26-10-9-24(21(28)16-32-17-5-3-2-4-6-17)8-7-18(26)22(19)23(29)25-11-13-31-14-12-25/h2-6,15H,7-14,16H2,1H3
• InChIKey: AIGOCHLAACDUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(phenylsulfanyl)acetyl]-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-[2-(phenylsulfanyl)acetyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(phenylthio)acetyl]-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 18.831455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36166787
• LogD (pH = 7.4): 0.3616704
• Log P: 0.36167043
• 摩尔折射率: 131.223 cm^3
• 极化性: 49.41661 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.1
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4