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

• ChemBase编号: 765377
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H25N3O3/c1-19(2,24)11-10-13-4-6-15(7-5-13)18(23)22(3)12-16-20-17(21-25-16)14-8-9-14/h4-7,14,24H,8-12H2,1-3H3
• InChIKey: NVGYRIYLYWVAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-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): 2.661049
• LogD (pH = 7.4): 2.6610491
• Log P: 2.6610491
• 摩尔折射率: 96.738 cm^3
• 极化性: 36.03371 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: 0.46
• LOG S: -2.1
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7