N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(morpholin-2-yl)acetamide

• ChemBase编号: 414777
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(CC1OCCNC1)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)CC1CNCCO1
• InChI: InChI=1S/C17H27N3O2/c1-3-20(15-6-4-5-14(2)11-15)9-7-19-17(21)12-16-13-18-8-10-22-16/h4-6,11,16,18H,3,7-10,12-13H2,1-2H3,(H,19,21)
• InChIKey: LJRALDAKGAJGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(morpholin-2-yl)acetamide
• 别名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.086294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3506025
• LogD (pH = 7.4): 0.480094
• Log P: 1.5601118
• 摩尔折射率: 89.2484 cm^3
• 极化性: 34.345894 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 0.95
• LOG S: -2.24
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7