5-methoxy-1-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 378522
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C17H20N4O3/c1-5-13(17-18-10(2)20-24-17)19-16(22)15-9-11-8-12(23-4)6-7-14(11)21(15)3/h6-9,13H,5H2,1-4H3,(H,19,22)
• InChIKey: JDTYCHNIKIMSBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2631564
• LogD (pH = 7.4): 2.2631567
• Log P: 2.2631567
• 摩尔折射率: 90.555 cm^3
• 极化性: 34.64432 Å^3
• 极化表面积: 82.18 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: 1.3
• LOG S: -2.71
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5