2-[4-(1-cyano-1-methylethyl)phenyl]-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

• ChemBase编号: 752279
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N(C(C(=O)O)c1ccc(C(C#N)(C)C)cc1)(CC1CCOCC1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(C#N)(C)C)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-19(2,13-20)16-6-4-15(5-7-16)17(18(22)23)21(3)12-14-8-10-24-11-9-14/h4-7,14,17H,8-12H2,1-3H3,(H,22,23)
• InChIKey: UTIYWGJXWNTMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)phenyl]-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl][methyl(oxan-4-ylmethyl)amino]acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl][methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.033237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.090250164
• LogD (pH = 7.4): 0.08979412
• Log P: 0.090245664
• 摩尔折射率: 93.0865 cm^3
• 极化性: 36.10276 Å^3
• 极化表面积: 73.56 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: 1
• Log P: 2.19
• LOG S: -5.82
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 6