3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 497958
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-14-7-8-16(27-14)13-25(2)21(26)10-9-19-23-24-20(28-19)11-15-12-22-18-6-4-3-5-17(15)18/h3-8,12,22H,9-11,13H2,1-2H3
• InChIKey: ILHZUGHQNLJNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5834701
• LogD (pH = 7.4): 1.5834701
• Log P: 1.5834701
• 摩尔折射率: 106.3355 cm^3
• 极化性: 40.628014 Å^3
• 极化表面积: 88.16 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -5.25
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7