N-[1-(3-methylpyridin-2-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 373114
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C21H21N3O2/c1-13-5-4-9-22-18(13)11-14(2)23-21(26)17-12-24-10-8-15-6-3-7-16(19(15)24)20(17)25/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,23,26)
• InChIKey: DLPXFGLNQGWYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.889839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4557266
• LogD (pH = 7.4): 2.5830934
• Log P: 2.585009
• 摩尔折射率: 101.4492 cm^3
• 极化性: 37.97831 Å^3
• 极化表面积: 62.3 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: 1.82
• LOG S: -1.99
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4