2-(3-ethoxyphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 733447
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(C(=O)O)N(CCN2CCOCC2)C)cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C(N(CCN1CCOCC1)C)C(=O)O
• InChI: InChI=1S/C17H26N2O4/c1-3-23-15-6-4-5-14(13-15)16(17(20)21)18(2)7-8-19-9-11-22-12-10-19/h4-6,13,16H,3,7-12H2,1-2H3,(H,20,21)
• InChIKey: CJBIFFDVTHOJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxyphenyl)-2-{methyl[2-(morpholin-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (3-ethoxyphenyl)({methyl[2-(morpholin-4-yl)ethyl]amino})acetic acid
• 别名: (3-ethoxyphenyl)[methyl(2-morpholin-4-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3383046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1307967
• LogD (pH = 7.4): -1.1307182
• Log P: -1.1270108
• 摩尔折射率: 88.736 cm^3
• 极化性: 34.79144 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: 2.07
• LOG S: -5.39
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8