N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 640919
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-21(2,26)13-12-15-8-10-17(11-9-15)20(25)24(3)14-18-22-19(27-23-18)16-6-4-5-7-16/h8-11,16,26H,4-7,12-14H2,1-3H3
• InChIKey: IRYSPQFKVQYNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5015273
• LogD (pH = 7.4): 3.5015273
• Log P: 3.5015275
• 摩尔折射率: 105.94 cm^3
• 极化性: 39.70694 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7