3-[(5-ethylfuran-2-yl)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: 358203
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1oc(cc1)CC)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H29N5O5/c1-5-16-6-7-17(32-16)13-27-9-8-19-22(20(31-4)12-21(29)28(19)11-10-27)23(30)26(3)14-18-15(2)24-33-25-18/h6-7,12H,5,8-11,13-14H2,1-4H3
• InChIKey: ZJFDUOUUYKVMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylfuran-2-yl)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-[(5-ethylfuran-2-yl)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-[(5-ethyl-2-furyl)methyl]-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): -1.8024439
• LogD (pH = 7.4): -0.36551347
• Log P: -0.18487681
• 摩尔折射率: 124.916 cm^3
• 极化性: 45.831913 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.81
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 5