methyl 4-[5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 665232
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(noc1CN(Cc1oc(cc1)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H19N3O4/c1-12-4-9-15(24-12)10-21(2)11-16-19-17(20-25-16)13-5-7-14(8-6-13)18(22)23-3/h4-9H,10-11H2,1-3H3
• InChIKey: NAGJTMJMNXKLGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1974473
• LogD (pH = 7.4): 3.188928
• Log P: 3.240774
• 摩尔折射率: 104.1334 cm^3
• 极化性: 35.42701 Å^3
• 极化表面积: 81.6 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: 0
• Log P: 2.85
• LOG S: -2.92
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6