N-[2-(morpholin-4-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 402809
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCN1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c1-13-4-5-14(2)17(15(13)3)22-12-16(20)18-6-7-19-8-10-21-11-9-19/h4-5H,6-12H2,1-3H3,(H,18,20)
• InChIKey: GQWFISIETPTPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-(2-morpholin-4-ylethyl)-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.397359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3746395
• LogD (pH = 7.4): 2.0306792
• Log P: 2.0506995
• 摩尔折射率: 87.5419 cm^3
• 极化性: 33.731365 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.89
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6