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

• ChemBase编号: 335882
• 分子式: C22H22F3N3O4S
• 平均质量: 481.4879896
• 单一同位素质量: 481.12831186
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(cc(c(c1)F)F)F)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C22H22F3N3O4S/c1-32-18-12-19(29)28-5-4-26(21(30)13-10-15(24)16(25)11-14(13)23)3-2-17(28)20(18)22(31)27-6-8-33-9-7-27/h10-12H,2-9H2,1H3
• InChIKey: ZEVLNKGZILLLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(thiomorpholine-4-carbonyl)-3-(2,4,5-trifluorobenzoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-(thiomorpholine-4-carbonyl)-3-(2,4,5-trifluorobenzoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-(4-thiomorpholinylcarbonyl)-3-(2,4,5-trifluorobenzoyl)-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): 0.65249
• LogD (pH = 7.4): 0.6524926
• Log P: 0.6524926
• 摩尔折射率: 120.1373 cm^3
• 极化性: 43.576225 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.13
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2