2-[4-(hydroxymethyl)phenyl]-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 575476
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N(C(C(=O)O)c1ccc(cc1)CO)(CC1CCOCC1)C
• Canonical SMILES: OCc1ccc(cc1)C(C(=O)O)N(CC1CCOCC1)C
• InChI: InChI=1S/C16H23NO4/c1-17(10-12-6-8-21-9-7-12)15(16(19)20)14-4-2-13(11-18)3-5-14/h2-5,12,15,18H,6-11H2,1H3,(H,19,20)
• InChIKey: AZBHDANJRBAASN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5038617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4716948
• LogD (pH = 7.4): -1.472138
• Log P: -1.4716831
• 摩尔折射率: 80.54 cm^3
• 极化性: 31.363762 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -4.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6