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

• ChemBase编号: 526586
• 分子式: C21H25N5O5
• 平均质量: 427.4537
• 单一同位素质量: 427.18556893
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H25N5O5/c1-13-4-5-15(30-13)12-25-7-6-17-20(18(29-3)10-19(27)26(17)9-8-25)21(28)22-11-16-14(2)23-31-24-16/h4-5,10H,6-9,11-12H2,1-3H3,(H,22,28)
• InChIKey: BHTRAFPNEUUGNK-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]-3-[(5-methylfuran-2-yl)methyl]-7-oxo-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]-3-[(5-methylfuran-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(5-methyl-2-furyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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: 13.028377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5888047
• LogD (pH = 7.4): -1.126342
• Log P: -0.9310753
• 摩尔折射率: 115.4953 cm^3
• 极化性: 42.17362 Å^3
• 极化表面积: 113.94 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: 8
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 5