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

• ChemBase编号: 473145
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1c(noc1C)CN(Cc1ccc(OC(C(=O)O)C)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C15H19N3O4/c1-10(15(19)20)21-13-6-4-12(5-7-13)8-18(3)9-14-16-11(2)22-17-14/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: IQTMIDVCUOSFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2493358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5281432
• LogD (pH = 7.4): -1.4777086
• Log P: -0.3973367
• 摩尔折射率: 80.8225 cm^3
• 极化性: 30.612041 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.62
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7