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

• ChemBase编号: 515446
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)N(CCc1ncccc1)C)C
• Canonical SMILES: CN(C(=O)C(n1c(=O)c2c3c1cccc3ccc2)C)CCc1ccccn1
• InChI: InChI=1S/C22H21N3O2/c1-15(21(26)24(2)14-12-17-9-3-4-13-23-17)25-19-11-6-8-16-7-5-10-18(20(16)19)22(25)27/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: DFLQRYPKDXZLTI-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-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 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-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-2-(2-oxobenzo[cd]indol-1(2H)-yl)-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.45697
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4138968
• LogD (pH = 7.4): 2.4572856
• Log P: 2.45787
• 摩尔折射率: 103.9266 cm^3
• 极化性: 41.090252 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.53
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5