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

• ChemBase编号: 661733
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: n1c(onc1CCN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)C)C(C)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(CCc1noc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-11(2)18-20-15(21-26-18)7-8-22(5)16(19(23)24)14-9-12(3)17(25-6)13(4)10-14/h9-11,16H,7-8H2,1-6H3,(H,23,24)
• InChIKey: BGQMUMZGAHYGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4192191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0824195
• LogD (pH = 7.4): 1.0755444
• Log P: 1.0824176
• 摩尔折射率: 100.0571 cm^3
• 极化性: 37.718872 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -4.55
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8