9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 413657
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c3ncccc3ccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H28N6O4/c1-17-20(29-36-28-17)16-30(2)26(34)24-21-9-11-31(12-13-32(21)23(33)14-22(24)35-3)15-19-7-4-6-18-8-5-10-27-25(18)19/h4-8,10,14H,9,11-13,15-16H2,1-3H3
• InChIKey: OYYATGVLLXUFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(quinolin-8-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(8-quinolinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0461028
• LogD (pH = 7.4): -0.32514772
• Log P: 0.19044748
• 摩尔折射率: 136.7727 cm^3
• 极化性: 51.892242 Å^3
• 极化表面积: 104.9 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: 0
• Log P: 1.34
• LOG S: -2.19
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 5