N-cyclopropyl-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}acetamide

• ChemBase编号: 598100
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NCC(=O)NC1CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,22)9-8-12-4-3-5-13(10-12)16(21)18-11-15(20)19-14-6-7-14/h3-5,10,14,22H,6-9,11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: UXHIOTBFNUZLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[3-(3-hydroxy-3-methylbutyl)phenyl]formamido}acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-3-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.67984
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0708752
• LogD (pH = 7.4): 1.0708753
• Log P: 1.0708753
• 摩尔折射率: 85.2767 cm^3
• 极化性: 32.60714 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.08
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7