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

• ChemBase编号: 726889
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCCc1ccccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C26H31N5O5/c1-18-20(29-36-28-18)17-27-26(34)25-21-12-13-30(14-15-31(21)24(33)16-22(25)35-2)23(32)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,16H,6-7,10-15,17H2,1-2H3,(H,27,34)
• InChIKey: KZIKDXRNBDBVDL-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-(5-phenylpentanoyl)-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-(5-phenylpentanoyl)-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-(5-phenylpentanoyl)-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): 0.47958282
• LogD (pH = 7.4): 0.47958326
• Log P: 0.4795838
• 摩尔折射率: 136.1382 cm^3
• 极化性: 50.46857 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.05
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 8