3-{1-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N-methylpropanamide

• ChemBase编号: 599606
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N(CCC(=O)NC)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,22)11-9-13-5-7-14(8-6-13)16(21)19(4)12-10-15(20)18-3/h5-8,22H,9-12H2,1-4H3,(H,18,20)
• InChIKey: FGXLYXWLRQBBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N-methylpropanamide
• IUPAC传统名: 3-{1-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}-N-methylpropanamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.190587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0659994
• LogD (pH = 7.4): 1.0659995
• Log P: 1.0659995
• 摩尔折射率: 87.6616 cm^3
• 极化性: 33.330223 Å^3
• 极化表面积: 69.64 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: 2
• Log P: -0.17
• LOG S: -2.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7