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

• ChemBase编号: 846990
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: C(=O)(C(c1ccc(cc1)CO)N(CCOC)C)O
• Canonical SMILES: OCc1ccc(cc1)C(C(=O)O)N(CCOC)C
• InChI: InChI=1S/C13H19NO4/c1-14(7-8-18-2)12(13(16)17)11-5-3-10(9-15)4-6-11/h3-6,12,15H,7-9H2,1-2H3,(H,16,17)
• InChIKey: VLTXNPBSWNUEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyethyl)(methyl)amino]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][(2-methoxyethyl)(methyl)amino]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][(2-methoxyethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4510639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9381202
• LogD (pH = 7.4): -1.945395
• Log P: -1.9381255
• 摩尔折射率: 68.29 cm^3
• 极化性: 26.575808 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7