2-(3-hydroxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 481759
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N(C(c1cc(O)ccc1)C(=O)O)(CC1CCOCC1)C
• Canonical SMILES: CN(C(c1cccc(c1)O)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C15H21NO4/c1-16(10-11-5-7-20-8-6-11)14(15(18)19)12-3-2-4-13(17)9-12/h2-4,9,11,14,17H,5-8,10H2,1H3,(H,18,19)
• InChIKey: RMBJHDANGSNQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (3-hydroxyphenyl)[methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: (3-hydroxyphenyl)[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3646727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0077952
• LogD (pH = 7.4): -1.0150241
• Log P: -1.0077885
• 摩尔折射率: 75.705 cm^3
• 极化性: 29.517796 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -4.03
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5