N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-(morpholin-3-yl)acetamide

• ChemBase编号: 543423
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(CC1NCCOC1)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(C(=O)CC1COCCN1)CCOc1cc(C)ccc1C
• InChI: InChI=1S/C17H26N2O3/c1-13-4-5-14(2)16(10-13)22-9-7-19(3)17(20)11-15-12-21-8-6-18-15/h4-5,10,15,18H,6-9,11-12H2,1-3H3
• InChIKey: ZFVKBASALTVGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6139488
• LogD (pH = 7.4): 1.1025658
• Log P: 1.6746861
• 摩尔折射率: 86.4723 cm^3
• 极化性: 33.807613 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: 0.99
• LOG S: -2.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6