2-[ethyl(4-hydroxybutyl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 549028
• 分子式: C16H25NO4
• 平均质量: 295.374
• 单一同位素质量: 295.17835829
• SMILES: c1(C(C(=O)O)N(CC)CCCCO)c(ccc(c1)C)OC
• Canonical SMILES: OCCCCN(C(c1cc(C)ccc1OC)C(=O)O)CC
• InChI: InChI=1S/C16H25NO4/c1-4-17(9-5-6-10-18)15(16(19)20)13-11-12(2)7-8-14(13)21-3/h7-8,11,15,18H,4-6,9-10H2,1-3H3,(H,19,20)
• InChIKey: MGYHIPUXKOCXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(4-hydroxybutyl)amino]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [ethyl(4-hydroxybutyl)amino](2-methoxy-5-methylphenyl)acetic acid
• 别名: [ethyl(4-hydroxybutyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5493752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5245407
• LogD (pH = 7.4): -0.5292554
• Log P: -0.5245864
• 摩尔折射率: 82.4859 cm^3
• 极化性: 32.000282 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.4
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9