2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 622363
• 分子式: C18H27FN2O4
• 平均质量: 354.4163832
• 单一同位素质量: 354.19548557
• SMILES: c1(c(OC(C)C)cccc1F)C(C(=O)O)N(CCN1CCOCC1)C
• Canonical SMILES: CC(Oc1cccc(c1C(N(CCN1CCOCC1)C)C(=O)O)F)C
• InChI: InChI=1S/C18H27FN2O4/c1-13(2)25-15-6-4-5-14(19)16(15)17(18(22)23)20(3)7-8-21-9-11-24-12-10-21/h4-6,13,17H,7-12H2,1-3H3,(H,22,23)
• InChIKey: GLRUGBPSLICODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2-fluoro-6-isopropoxyphenyl)({methyl[2-(morpholin-4-yl)ethyl]amino})acetic acid
• 别名: (2-fluoro-6-isopropoxyphenyl)[methyl(2-morpholin-4-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2267638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52718997
• LogD (pH = 7.4): -0.6484772
• Log P: -0.52860314
• 摩尔折射率: 93.3712 cm^3
• 极化性: 36.32962 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.01
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8