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

• ChemBase编号: 474615
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-5-24(10-16-21-19(26-23-16)14-6-7-14)20(25)18-13(4)15-9-11(2)8-12(3)17(15)22-18/h8-9,14,22H,5-7,10H2,1-4H3
• InChIKey: DAQZGGWQVJSYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0059376
• LogD (pH = 7.4): 4.0059376
• Log P: 4.005938
• 摩尔折射率: 102.3453 cm^3
• 极化性: 38.60114 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: 1.57
• LOG S: -3.1
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5