N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2-(morpholin-2-yl)acetamide

• ChemBase编号: 532352
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(CC1OCCNC1)N(CCOc1c(C)cccc1)CC
• Canonical SMILES: CCN(C(=O)CC1CNCCO1)CCOc1ccccc1C
• InChI: InChI=1S/C17H26N2O3/c1-3-19(17(20)12-15-13-18-8-10-21-15)9-11-22-16-7-5-4-6-14(16)2/h4-7,15,18H,3,8-13H2,1-2H3
• InChIKey: HRPLFUBRIWAPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2-(morpholin-2-yl)acetamide
• 别名: N-ethyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.248624
• LogD (pH = 7.4): 0.44020557
• Log P: 1.5180726
• 摩尔折射率: 86.1797 cm^3
• 极化性: 33.884655 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.66
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7