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

• ChemBase编号: 435382
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCOc1ccccc1)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H29N3O6/c1-18(21-9-6-15-35-21)27-26(32)25-20-10-12-28(13-14-29(20)24(31)17-22(25)33-2)23(30)11-16-34-19-7-4-3-5-8-19/h3-9,15,17-18H,10-14,16H2,1-2H3,(H,27,32)
• InChIKey: SXCVXTLPEWVVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-3-(3-phenoxypropanoyl)-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-7-oxo-3-(3-phenoxypropanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-3-(3-phenoxypropanoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7405876
• LogD (pH = 7.4): 0.7405875
• Log P: 0.7405886
• 摩尔折射率: 130.6446 cm^3
• 极化性: 49.352196 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.68
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7