N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 398531
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(CC1=CCNCC1)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)CC1=CCNCC1)C
• InChI: InChI=1S/C18H26N2O2/c1-3-15-4-6-17(7-5-15)22-13-12-20(2)18(21)14-16-8-10-19-11-9-16/h4-8,19H,3,9-14H2,1-2H3
• InChIKey: VZBRLHLRIZXYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1238346
• LogD (pH = 7.4): -0.10183015
• Log P: 2.0616107
• 摩尔折射率: 90.1564 cm^3
• 极化性: 34.794884 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.53
• LOG S: -3.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7