2-(4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 781866
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1(Cc2ccc(OCC(=O)O)cc2)CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C15H21NO5/c17-7-5-14-10-16(6-8-20-14)9-12-1-3-13(4-2-12)21-11-15(18)19/h1-4,14,17H,5-11H2,(H,18,19)
• InChIKey: WHJRGIJDGFJYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenoxyacetic acid
• 别名: (4-{[2-(2-hydroxyethyl)morpholin-4-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1912978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2433476
• LogD (pH = 7.4): -2.7614744
• Log P: -2.2326124
• 摩尔折射率: 77.0509 cm^3
• 极化性: 30.23877 Å^3
• 极化表面积: 79.23 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: 2
• Log P: -0.22
• LOG S: -3.24
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7