2-(2-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propanoic acid

• ChemBase编号: 734895
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(c(OC(C(=O)O)C)cccc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1ccccc1OC(C(=O)O)C)CC1CCOCC1
• InChI: InChI=1S/C17H25NO4/c1-13(17(19)20)22-16-6-4-3-5-15(16)12-18(2)11-14-7-9-21-10-8-14/h3-6,13-14H,7-12H2,1-2H3,(H,19,20)
• InChIKey: ZJCDIUBURIJTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propanoic acid
• 别名: 2-(2-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5015147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50838816
• LogD (pH = 7.4): -0.5126978
• Log P: -0.5061513
• 摩尔折射率: 84.9359 cm^3
• 极化性: 33.264183 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.12
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7