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

• ChemBase编号: 431931
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(NC(=O)c2oc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccccc1C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H20N4O3/c1-14-7-8-18(27-14)19(25)22-17-6-3-2-5-16(17)20(26)23-9-4-10-24-13-21-11-15(24)12-23/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H,22,25)
• InChIKey: MKBGGQCDFDAAQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.687867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4359484
• LogD (pH = 7.4): 1.8785571
• Log P: 1.9110461
• 摩尔折射率: 103.2419 cm^3
• 极化性: 37.478455 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: 1.72
• LOG S: -3.33
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3