N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-3-phenylbutanamide

• ChemBase编号: 332408
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)CC(c1ccccc1)(C)C
• Canonical SMILES: COCC(N(C(=O)CC(c1ccccc1)(C)C)C)c1ccccn1
• InChI: InChI=1S/C20H26N2O2/c1-20(2,16-10-6-5-7-11-16)14-19(23)22(3)18(15-24-4)17-12-8-9-13-21-17/h5-13,18H,14-15H2,1-4H3
• InChIKey: XVENMZCWUBGBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-3-phenylbutanamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3-dimethyl-3-phenylbutanamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,3-dimethyl-3-phenylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0239367
• LogD (pH = 7.4): 3.036134
• Log P: 3.0362918
• 摩尔折射率: 95.3282 cm^3
• 极化性: 37.500942 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7