2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N-(propan-2-yl)acetamide

• ChemBase编号: 406345
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(NCC(=O)NC(C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)19-15(20)11-18-16(21)14-7-5-13(6-8-14)9-10-17(3,4)22/h5-8,12,22H,9-11H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: FNQMIOCTJSUSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}-N-isopropylacetamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(isopropylamino)-2-oxoethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.771304
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3786936
• LogD (pH = 7.4): 1.3786937
• Log P: 1.3786937
• 摩尔折射率: 87.2329 cm^3
• 极化性: 33.330345 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: 1.28
• LOG S: -2.53
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7