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

• ChemBase编号: 649919
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)c(=O)c2c3n(c1)CCc3ccc2
• Canonical SMILES: CCN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-4-23(15-9-11-26-21(2,3)12-15)20(25)17-13-22-10-8-14-6-5-7-16(18(14)22)19(17)24/h5-7,13,15H,4,8-12H2,1-3H3
• InChIKey: FLWAHLMOMFYGQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0685484
• LogD (pH = 7.4): 2.0685492
• Log P: 2.0685492
• 摩尔折射率: 102.5341 cm^3
• 极化性: 38.53511 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3