N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dimethylbenzamide

• ChemBase编号: 437049
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(CC(OCC1)CCNC(=O)c1c(cc(cc1)C)C)C1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)NCCC1OCCN(C1)C1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-15-7-8-19(16(2)13-15)20(23)21-10-9-18-14-22(11-12-24-18)17-5-3-4-6-17/h7-8,13,17-18H,3-6,9-12,14H2,1-2H3,(H,21,23)
• InChIKey: ZSNRTWWCFUBTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dimethylbenzamide
• 别名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.566649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7279505
• LogD (pH = 7.4): 2.5019855
• Log P: 3.3489778
• 摩尔折射率: 98.1579 cm^3
• 极化性: 37.708447 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5