2-(morpholin-2-yl)-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}acetamide

• ChemBase编号: 317656
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(CC1OCCNC1)NCCc1cc(OC(C)C)ccc1
• Canonical SMILES: O=C(CC1CNCCO1)NCCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C17H26N2O3/c1-13(2)22-15-5-3-4-14(10-15)6-7-19-17(20)11-16-12-18-8-9-21-16/h3-5,10,13,16,18H,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: FATHMSKXAYADFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}acetamide
• IUPAC传统名: N-[2-(3-isopropoxyphenyl)ethyl]-2-(morpholin-2-yl)acetamide
• 别名: N-[2-(3-isopropoxyphenyl)ethyl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.777272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.357737
• LogD (pH = 7.4): 0.33109114
• Log P: 1.4089637
• 摩尔折射率: 85.9392 cm^3
• 极化性: 33.957603 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.81
• LOG S: -2.13
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7