N,N,2,2,3-pentamethyl-3-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentane-1-carboxamide

• ChemBase编号: 861147
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc(no1)Cc1cc(ccc1)C)C1(C(C(C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1noc(n1)C1(C)CCC(C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-14-8-7-9-15(12-14)13-17-22-19(26-23-17)21(4)11-10-16(20(21,2)3)18(25)24(5)6/h7-9,12,16H,10-11,13H2,1-6H3
• InChIKey: RRORUZSKMACHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2,2,3-pentamethyl-3-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentane-1-carboxamide
• IUPAC传统名: N,N,2,2,3-pentamethyl-3-{3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentane-1-carboxamide
• 别名: N,N,2,2,3-pentamethyl-3-[3-(3-methylbenzyl)-1,2,4-oxadiazol-5-yl]cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5762167
• LogD (pH = 7.4): 4.5762177
• Log P: 4.5762177
• 摩尔折射率: 103.4837 cm^3
• 极化性: 39.288727 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4