2-(2-fluoro-4-methylphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 513392
• 分子式: C16H23FN2O3
• 平均质量: 310.3638232
• 单一同位素质量: 310.16927083
• SMILES: c1(C(C(=O)O)N(CCN2CCOCC2)C)c(cc(cc1)C)F
• Canonical SMILES: CN(C(c1ccc(cc1F)C)C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C16H23FN2O3/c1-12-3-4-13(14(17)11-12)15(16(20)21)18(2)5-6-19-7-9-22-10-8-19/h3-4,11,15H,5-10H2,1-2H3,(H,20,21)
• InChIKey: LRCGNMFWROURRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methylphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2-fluoro-4-methylphenyl)({methyl[2-(morpholin-4-yl)ethyl]amino})acetic acid
• 别名: (2-fluoro-4-methylphenyl)[methyl(2-morpholin-4-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4017355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6620992
• LogD (pH = 7.4): -0.687633
• Log P: -0.6597456
• 摩尔折射率: 82.7818 cm^3
• 极化性: 31.880981 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6