N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 367983
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H24N4O3/c1-11-6-7-12(2)19-18(11)14(13(3)22-19)9-17(25)21-10-16-23-20(27-24-16)15-5-4-8-26-15/h6-7,15,22H,4-5,8-10H2,1-3H3,(H,21,25)
• InChIKey: WIFUHHSWKPIMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.991517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8831635
• LogD (pH = 7.4): 2.8831625
• Log P: 2.8831635
• 摩尔折射率: 103.3229 cm^3
• 极化性: 39.580055 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5