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

• ChemBase编号: 463940
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)C)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H31N5O4/c1-15-10-17(3)19(11-16(15)2)14-29-7-6-21-24(22(33-5)12-23(31)30(21)9-8-29)25(32)26-13-20-18(4)27-34-28-20/h10-12H,6-9,13-14H2,1-5H3,(H,26,32)
• InChIKey: BRCGTRLMXIEGKF-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-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)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-(2,4,5-trimethylbenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.351964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0343429
• LogD (pH = 7.4): 0.7179997
• Log P: 1.349381
• 摩尔折射率: 133.0783 cm^3
• 极化性: 48.752644 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: 2.92
• LOG S: -4.47
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5