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

• ChemBase编号: 389685
• 分子式: C23H25F2N5O5
• 平均质量: 489.4719064
• 单一同位素质量: 489.18237537
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC(F)F)cccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H25F2N5O5/c1-14-16(28-35-27-14)12-26-22(32)21-17-7-8-29(9-10-30(17)20(31)11-19(21)33-2)13-15-5-3-4-6-18(15)34-23(24)25/h3-6,11,23H,7-10,12-13H2,1-2H3,(H,26,32)
• InChIKey: YLBBHDRLZZPQSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.168848
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.50788635
• LogD (pH = 7.4): 0.5207664
• Log P: 0.57820374
• 摩尔折射率: 124.4268 cm^3
• 极化性: 45.585114 Å^3
• 极化表面积: 110.03 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: 8
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.04
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 7