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

• ChemBase编号: 570562
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C#Cc1ccccc1)CC2)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C25H23N3O5/c1-32-21-16-23(30)28-14-13-27(22(29)10-9-18-6-3-2-4-7-18)12-11-20(28)24(21)25(31)26-17-19-8-5-15-33-19/h2-8,15-16H,11-14,17H2,1H3,(H,26,31)
• InChIKey: KYJKZWJYOGXQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-(3-phenylprop-2-ynoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-9-methoxy-7-oxo-3-(3-phenyl-2-propynoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.023418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94564605
• LogD (pH = 7.4): 0.94564587
• Log P: 0.9456468
• 摩尔折射率: 121.3689 cm^3
• 极化性: 45.714188 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.39
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5