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

• ChemBase编号: 547667
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H29N3O4/c30-23(27-17-26(13-5-2-6-14-26)20-7-3-1-4-8-20)11-12-24-28-29-25(33-24)16-19-9-10-21-22(15-19)32-18-31-21/h1,3-4,7-10,15H,2,5-6,11-14,16-18H2,(H,27,30)
• InChIKey: LXUQYWOHBQZQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-phenylcyclohexyl)methyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-phenylcyclohexyl)methyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(1-phenylcyclohexyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.194481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5260725
• LogD (pH = 7.4): 3.5260725
• Log P: 3.5260725
• 摩尔折射率: 124.2041 cm^3
• 极化性: 47.7486 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.8
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8