9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 437330
• 分子式: C22H22F3N5O4
• 平均质量: 477.4363896
• 单一同位素质量: 477.16238887
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(ccc1F)F)F)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H22F3N5O4/c1-12-16(28-34-27-12)10-26-22(32)20-17-5-6-29(7-8-30(17)19(31)9-18(20)33-2)11-13-14(23)3-4-15(24)21(13)25/h3-4,9H,5-8,10-11H2,1-2H3,(H,26,32)
• InChIKey: JERADDSYVUXPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2,3,6-trifluorophenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(2,3,6-trifluorobenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 11.859681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06776675
• LogD (pH = 7.4): 0.23167518
• Log P: 0.23722257
• 摩尔折射率: 118.6039 cm^3
• 极化性: 42.757454 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.72
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5