2-[(2,2-dimethyloxan-4-yl)(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 618532
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N(C1CC(OCC1)(C)C)(CC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN(C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2)13-16(10-12-24-19)21(3)14-18(22)20-11-9-15-5-7-17(23-4)8-6-15/h5-8,16H,9-14H2,1-4H3,(H,20,22)
• InChIKey: GUJIWYIGPGXOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyloxan-4-yl)(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(2,2-dimethyloxan-4-yl)(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.652619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0904149
• LogD (pH = 7.4): 0.6827526
• Log P: 1.598687
• 摩尔折射率: 96.1549 cm^3
• 极化性: 37.640373 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.37
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7