5-[(dimethylamino)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 729039
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-12-7-5-6-8-13(12)18-14(11)9-22(4)17(23)16-20-19-15(24-16)10-21(2)3/h5-8,18H,9-10H2,1-4H3
• InChIKey: ZQMFIRGNRXJXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.756212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1615842
• LogD (pH = 7.4): 0.8775122
• Log P: 0.9014437
• 摩尔折射率: 93.8201 cm^3
• 极化性: 35.56905 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.71
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5