3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 587393
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H24N4O2/c1-16-7-9-17(10-8-16)15-27(2)23(28)12-11-21-25-26-22(29-21)13-18-14-24-20-6-4-3-5-19(18)20/h3-10,14,24H,11-13,15H2,1-2H3
• InChIKey: LPBATRBTUIDTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(4-methylbenzyl)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): 2.8370836
• LogD (pH = 7.4): 2.8370836
• Log P: 2.8370836
• 摩尔折射率: 113.8361 cm^3
• 极化性: 43.7683 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7