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

• ChemBase编号: 338508
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1cc(no1)C(C)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C21H21N3O3/c1-12(2)17-10-15(27-23-17)11-22-20(25)13(3)24-18-9-5-7-14-6-4-8-16(19(14)18)21(24)26/h4-10,12-13H,11H2,1-3H3,(H,22,25)
• InChIKey: YNXAXBYGABTZQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8825245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.792818
• LogD (pH = 7.4): 2.7928193
• Log P: 2.7928205
• 摩尔折射率: 102.122 cm^3
• 极化性: 39.709377 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.88
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5