N-(1-carbamoylcyclopentyl)-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 820108
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H26N2O3/c1-17(2,23)12-9-13-5-7-14(8-6-13)15(21)20-18(16(19)22)10-3-4-11-18/h5-8,23H,3-4,9-12H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: QOFUMDLNQYTQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.9748745
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9644835
• LogD (pH = 7.4): 1.9644836
• Log P: 1.9644837
• 摩尔折射率: 89.6218 cm^3
• 极化性: 34.444954 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.27
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6