N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-{[4-(trifluoromethoxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 377767
• 分子式: C24H24F3N3O5
• 平均质量: 491.4596696
• 单一同位素质量: 491.16680554
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(OC(F)(F)F)cc1)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H24F3N3O5/c1-33-20-13-21(31)30-11-10-29(15-16-4-6-17(7-5-16)35-24(25,26)27)9-8-19(30)22(20)23(32)28-14-18-3-2-12-34-18/h2-7,12-13H,8-11,14-15H2,1H3,(H,28,32)
• InChIKey: AIFCAOORYSXCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-{[4-(trifluoromethoxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-{[4-(trifluoromethoxy)phenyl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-9-methoxy-7-oxo-3-[4-(trifluoromethoxy)benzyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.395106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83030134
• LogD (pH = 7.4): 2.29945
• Log P: 2.4987876
• 摩尔折射率: 118.976 cm^3
• 极化性: 45.2897 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.55
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6