3-[(2,6-difluorophenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 355455
• 分子式: C22H25F2N3O3S
• 平均质量: 449.5140064
• 单一同位素质量: 449.15846912
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1F)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H25F2N3O3S/c1-30-19-13-20(28)27-8-7-25(14-15-16(23)3-2-4-17(15)24)6-5-18(27)21(19)22(29)26-9-11-31-12-10-26/h2-4,13H,5-12,14H2,1H3
• InChIKey: OQJABVDSYGJZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,6-difluorobenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5151183
• LogD (pH = 7.4): 1.1352582
• Log P: 1.153195
• 摩尔折射率: 119.5918 cm^3
• 极化性: 44.22819 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.64
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3