5-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid

• ChemBase编号: 762044
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(OCc2oc(C(=O)O)cc2)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-19-20-17(25-12)10-21(2)9-13-3-5-14(6-4-13)24-11-15-7-8-16(26-15)18(22)23/h3-8H,9-11H2,1-2H3,(H,22,23)
• InChIKey: WDLMGKMHBXAWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1121686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.654832
• LogD (pH = 7.4): -2.280534
• Log P: -1.6311865
• 摩尔折射率: 94.507 cm^3
• 极化性: 35.230343 Å^3
• 极化表面积: 101.83 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: 1.83
• LOG S: -3.37
• 极化表面积: 101.83 Å^2
• 可自由旋转的化学键: 8