N-{2-[4-(dimethylamino)phenyl]ethyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 785758
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2)13-15(10-12-22-18)17(21)19-11-9-14-5-7-16(8-6-14)20(3)4/h5-8,15H,9-13H2,1-4H3,(H,19,21)
• InChIKey: XDDFUNXUJYEHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3315773
• LogD (pH = 7.4): 2.4312916
• Log P: 2.4327235
• 摩尔折射率: 90.9665 cm^3
• 极化性: 34.736595 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.107183
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.43
• LOG S: -3.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2