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

• ChemBase编号: 644222
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: n1c(onc1C)CN(Cc1cc(c(OC(C(=O)O)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC(C(=O)O)C)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C16H21N3O5/c1-10(16(20)21)23-13-6-5-12(7-14(13)22-4)8-19(3)9-15-17-11(2)18-24-15/h5-7,10H,8-9H2,1-4H3,(H,20,21)
• InChIKey: PRUXDYDREMRZJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.075992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.99534535
• LogD (pH = 7.4): -1.6586343
• Log P: -0.9543991
• 摩尔折射率: 87.2857 cm^3
• 极化性: 33.160564 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: 1.13
• LOG S: -4.68
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 8