N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5,7-trimethyl-N-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 384487
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-7-16-22-23-17(26-16)10-24(11(2)3)20(25)19-14(6)15-9-12(4)8-13(5)18(15)21-19/h8-9,11,21H,7,10H2,1-6H3
• InChIKey: JYGAGOIDQSEZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5,7-trimethyl-N-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2063284
• LogD (pH = 7.4): 3.2063284
• Log P: 3.2063284
• 摩尔折射率: 104.1176 cm^3
• 极化性: 39.329628 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5