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

• ChemBase编号: 847819
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(NCC1(CCCC1)c1ccccc1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O2/c31-23(28-18-26(14-6-7-15-26)20-8-2-1-3-9-20)12-13-24-29-30-25(32-24)16-19-17-27-22-11-5-4-10-21(19)22/h1-5,8-11,17,27H,6-7,12-16,18H2,(H,28,31)
• InChIKey: XSVDTHRPMZZXFV-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-[(1-phenylcyclopentyl)methyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.255804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5570323
• LogD (pH = 7.4): 3.5570323
• Log P: 3.5570323
• 摩尔折射率: 124.9227 cm^3
• 极化性: 48.64714 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.57
• LOG S: -6.33
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8