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

• ChemBase编号: 377020
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(ccc(c1)C)C)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C25H31N5O4/c1-16-6-7-17(2)19(12-16)14-29-9-8-21-24(22(33-5)13-23(31)30(21)11-10-29)25(32)28(4)15-20-18(3)26-34-27-20/h6-7,12-13H,8-11,14-15H2,1-5H3
• InChIKey: MUCFXDWUYXGOGV-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3244364
• LogD (pH = 7.4): 0.4279656
• Log P: 1.0596356
• 摩尔折射率: 132.9338 cm^3
• 极化性: 48.828255 Å^3
• 极化表面积: 92.01 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: 0
• Log P: 2.4
• LOG S: -2.61
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5