N-(2,2-dimethyloxan-4-yl)-N-ethyl-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 611155
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)CC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc2cc(C)ccc2nc1C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H28N2O2/c1-6-23(17-9-10-25-21(4,5)13-17)20(24)18-12-16-11-14(2)7-8-19(16)22-15(18)3/h7-8,11-12,17H,6,9-10,13H2,1-5H3
• InChIKey: JBMLNYKYIGQIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2,6-dimethylquinoline-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0734913
• LogD (pH = 7.4): 3.0886335
• Log P: 3.0888302
• 摩尔折射率: 100.7649 cm^3
• 极化性: 39.85984 Å^3
• 极化表面积: 42.43 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: 3.09
• LOG S: -4.32
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3