5-tert-butyl-4-({3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 371242
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1c(=O)c2c3c1cccc3ccc2)C(C)(C)C
• InChI: InChI=1S/C21H20N2O3/c1-21(2,3)18-13(10-16(26-18)19(22)24)11-23-15-9-5-7-12-6-4-8-14(17(12)15)20(23)25/h4-10H,11H2,1-3H3,(H2,22,24)
• InChIKey: PCANWKVRVVYQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(2-oxobenzo[cd]indol-1(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.045845
• LogD (pH = 7.4): 3.0458453
• Log P: 3.045845
• 摩尔折射率: 99.7249 cm^3
• 极化性: 38.542576 Å^3
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4