9-methoxy-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 417333
• 分子式: C20H27N5O5
• 平均质量: 417.45888
• 单一同位素质量: 417.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nonc1C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1nonc1C
• InChI: InChI=1S/C20H27N5O5/c1-12(2)5-7-21-19(27)17-14-6-8-24(20(28)18-13(3)22-30-23-18)9-10-25(14)16(26)11-15(17)29-4/h11-12H,5-10H2,1-4H3,(H,21,27)
• InChIKey: KXGCQASJTWRWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(3-methylbutyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-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: 14.7028265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6434654
• LogD (pH = 7.4): -0.6434642
• Log P: -0.64346415
• 摩尔折射率: 112.2436 cm^3
• 极化性: 40.828964 Å^3
• 极化表面积: 117.87 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: 1.32
• LOG S: -3.88
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4