4-(9-methoxy-7-oxo-3-{[4-(trifluoromethoxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperazin-2-one

• ChemBase编号: 597520
• 分子式: C23H25F3N4O5
• 平均质量: 494.4636096
• 单一同位素质量: 494.17770458
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H25F3N4O5/c1-34-18-12-20(32)30-11-10-28(13-15-2-4-16(5-3-15)35-23(24,25)26)8-6-17(30)21(18)22(33)29-9-7-27-19(31)14-29/h2-5,12H,6-11,13-14H2,1H3,(H,27,31)
• InChIKey: OLNNPKQECBMFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9-methoxy-7-oxo-3-{[4-(trifluoromethoxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(9-methoxy-7-oxo-3-{[4-(trifluoromethoxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl)piperazin-2-one
• 别名: 9-methoxy-10-[(3-oxo-1-piperazinyl)carbonyl]-3-[4-(trifluoromethoxy)benzyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 13.960777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0075511
• LogD (pH = 7.4): 0.46159834
• Log P: 0.66093576
• 摩尔折射率: 117.7037 cm^3
• 极化性: 44.90424 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.85
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4