2-[ethyl(oxan-4-ylmethyl)amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 387546
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: c1(C(N(CC2CCOCC2)CC)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: CCN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C19H29NO4/c1-5-20(12-15-6-8-24-9-7-15)17(19(21)22)16-10-13(2)18(23-4)14(3)11-16/h10-11,15,17H,5-9,12H2,1-4H3,(H,21,22)
• InChIKey: RGAOWCZFOLIEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(oxan-4-ylmethyl)amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: [ethyl(oxan-4-ylmethyl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: [ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino](4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.6094446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52155465
• LogD (pH = 7.4): 0.52137077
• Log P: 0.52158004
• 摩尔折射率: 95.0183 cm^3
• 极化性: 36.79011 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.12
• LOG S: -4.68
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7