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

• ChemBase编号: 440594
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCc1ccccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H29N5O5/c1-17-19(28-35-27-17)16-26-25(33)24-20-11-12-29(13-14-30(20)23(32)15-21(24)34-2)22(31)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15H,6,9-14,16H2,1-2H3,(H,26,33)
• InChIKey: CQTGQENMKHTVAF-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-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.263584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03501425
• LogD (pH = 7.4): 0.035014592
• Log P: 0.03501513
• 摩尔折射率: 131.5372 cm^3
• 极化性: 48.708706 Å^3
• 极化表面积: 117.87 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: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.65
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 7