2-(5-fluoro-2-methylphenyl)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 787018
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N(Cc1ccco1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H25FN2O3/c1-16-4-5-18(21)13-17(16)14-20(24)23(15-19-3-2-10-26-19)7-6-22-8-11-25-12-9-22/h2-5,10,13H,6-9,11-12,14-15H2,1H3
• InChIKey: JPEXHOHYXIAUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9271116
• LogD (pH = 7.4): 2.4779935
• Log P: 2.4923909
• 摩尔折射率: 98.3359 cm^3
• 极化性: 37.4976 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7