3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 597847
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCC2)cc1)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H27N3O5/c1-31-22-14-23(29)28-10-9-27(16-17-4-5-21-18(13-17)7-12-33-21)8-6-20(28)24(22)25(30)26-15-19-3-2-11-32-19/h2-5,11,13-14H,6-10,12,15-16H2,1H3,(H,26,30)
• InChIKey: NQGUJKWJROFZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-furylmethyl)-9-methoxy-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: 13.425809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8420963
• LogD (pH = 7.4): 0.6989704
• Log P: 0.9498933
• 摩尔折射率: 125.6785 cm^3
• 极化性: 46.99311 Å^3
• 极化表面积: 84.25 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.59
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5