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

• ChemBase编号: 321943
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1nc3c(n1C)cccc3)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H29N5O4/c1-17(21-9-6-14-35-21)27-26(33)25-20-10-11-30(12-13-31(20)24(32)15-22(25)34-3)16-23-28-18-7-4-5-8-19(18)29(23)2/h4-9,14-15,17H,10-13,16H2,1-3H3,(H,27,33)
• InChIKey: DYSMZDBTLHBNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-[(1-methyl-1H-benzimidazol-2-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: 13.006062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2550758
• LogD (pH = 7.4): 1.038096
• Log P: 1.0673518
• 摩尔折射率: 133.4587 cm^3
• 极化性: 51.33789 Å^3
• 极化表面积: 92.84 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: 2.21
• LOG S: -4.51
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 5