5-propyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 835434
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1noc(c1)CCC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H23N3O2/c1-5-6-15-9-17(22-24-15)19(23)20-10-14-7-11(2)8-16-12(3)13(4)21-18(14)16/h7-9,21H,5-6,10H2,1-4H3,(H,20,23)
• InChIKey: HMKUTJAQMVRDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-propyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.362431
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0142493
• LogD (pH = 7.4): 4.0142455
• Log P: 4.0142493
• 摩尔折射率: 96.309 cm^3
• 极化性: 36.52155 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.67
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5