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

• ChemBase编号: 681465
• 分子式: C16H23FN2O4
• 平均质量: 326.3632232
• 单一同位素质量: 326.16418545
• SMILES: c1(C(C(=O)O)N(CCN2CCOCC2)C)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N(CCN1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C16H23FN2O4/c1-18(5-6-19-7-9-23-10-8-19)15(16(20)21)13-4-3-12(17)11-14(13)22-2/h3-4,11,15H,5-10H2,1-2H3,(H,20,21)
• InChIKey: GMRISABJHKSASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1740191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.338507
• LogD (pH = 7.4): -1.3645349
• Log P: -1.3361757
• 摩尔折射率: 84.2038 cm^3
• 极化性: 32.66868 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.05
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7