2-(4-methoxy-3,5-dimethylphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 722388
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: n1c(onc1CCOC)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)C
• Canonical SMILES: COCCc1noc(n1)CN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-11-8-13(9-12(2)17(11)25-5)16(18(22)23)21(3)10-15-19-14(20-26-15)6-7-24-4/h8-9,16H,6-7,10H2,1-5H3,(H,22,23)
• InChIKey: BHSQMGDIIUZWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino)acetic acid
• 别名: (4-methoxy-3,5-dimethylphenyl)[{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0969195
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9339723
• LogD (pH = 7.4): -0.5299554
• Log P: 1.209787
• 摩尔折射率: 97.3091 cm^3
• 极化性: 36.686237 Å^3
• 极化表面积: 97.92 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: 8
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.89
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 9