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

• ChemBase编号: 427833
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C(=O)(C(c1ccc(cc1)C(C)C)N(CCOC)C)O
• Canonical SMILES: COCCN(C(c1ccc(cc1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C15H23NO3/c1-11(2)12-5-7-13(8-6-12)14(15(17)18)16(3)9-10-19-4/h5-8,11,14H,9-10H2,1-4H3,(H,17,18)
• InChIKey: JQRNKAHETFQFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3902748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21405084
• LogD (pH = 7.4): 0.034274787
• Log P: 0.20987886
• 摩尔折射率: 75.6649 cm^3
• 极化性: 29.545986 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.48
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7