N-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 852999
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)Nc2ccc(C(=O)N3Cc4n(cnc4)CCC3)cc2)c(occ1)C
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C20H20N4O3/c1-14-18(7-10-27-14)19(25)22-16-5-3-15(4-6-16)20(26)23-8-2-9-24-13-21-11-17(24)12-23/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,22,25)
• InChIKey: NVBMWTIZOCETSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.212262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8659474
• LogD (pH = 7.4): 1.3085709
• Log P: 1.341045
• 摩尔折射率: 103.3644 cm^3
• 极化性: 37.474697 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3