N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 528537
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)CC(=C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-24(13-14(2)3)20(25)10-9-18-22-23-19(26-18)11-15-12-21-17-8-6-5-7-16(15)17/h5-8,12,21H,2,4,9-11,13H2,1,3H3
• InChIKey: RAUOCJXVUWSZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methyl-2-propen-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9306079
• LogD (pH = 7.4): 1.9306082
• Log P: 1.9306082
• 摩尔折射率: 102.3756 cm^3
• 极化性: 39.531593 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.63
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7