N-(2,2-dimethyloxan-4-yl)-N'-(3,5-dimethylphenyl)-N-ethylpropanediamide

• ChemBase编号: 428227
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-6-22(17-7-8-25-20(4,5)13-17)19(24)12-18(23)21-16-10-14(2)9-15(3)11-16/h9-11,17H,6-8,12-13H2,1-5H3,(H,21,23)
• InChIKey: WPVCQVOUDOZCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N'-(3,5-dimethylphenyl)-N-ethylpropanediamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N'-(3,5-dimethylphenyl)-N-ethylpropanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylmalonamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7855825
• LogD (pH = 7.4): 2.7855818
• Log P: 2.7855828
• 摩尔折射率: 101.2442 cm^3
• 极化性: 38.324974 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.110361
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3