N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide

• ChemBase编号: 615011
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(CCc1nc(on1)C(C)C)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C22H24N4O3/c1-13(2)20-23-18(24-29-20)11-12-25(4)21(27)14(3)26-17-10-6-8-15-7-5-9-16(19(15)17)22(26)28/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: HKHVAPKMWRXMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.456356
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2352502
• LogD (pH = 7.4): 3.2352502
• Log P: 3.2352502
• 摩尔折射率: 110.3746 cm^3
• 极化性: 42.52316 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 2.04
• LOG S: -4.91
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6