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

• ChemBase编号: 350246
• 分子式: C15H18ClN3O5
• 平均质量: 355.77352
• 单一同位素质量: 355.09349837
• SMILES: c1(nnc(o1)C)CN(Cc1c(cc(c(c1)OC)OCC(=O)O)Cl)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cc(OC)c(cc1Cl)OCC(=O)O
• InChI: InChI=1S/C15H18ClN3O5/c1-9-17-18-14(24-9)7-19(2)6-10-4-12(22-3)13(5-11(10)16)23-8-15(20)21/h4-5H,6-8H2,1-3H3,(H,20,21)
• InChIKey: AXOQLQDQHUZXNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1305783
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8796645
• LogD (pH = 7.4): -2.8547113
• Log P: -1.60288
• 摩尔折射率: 87.7224 cm^3
• 极化性: 33.275703 Å^3
• 极化表面积: 97.92 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: 8
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.32
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 8