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

• ChemBase编号: 740762
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,21)9-7-12-5-4-6-13(11-12)15(20)18(3)10-8-14(17)19/h4-6,11,21H,7-10H2,1-3H3,(H2,17,19)
• InChIKey: PSSSXHKDECVPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}propanamide
• IUPAC传统名: 3-{1-[3-(3-hydroxy-3-methylbutyl)phenyl]-N-methylformamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.3052845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8423233
• LogD (pH = 7.4): 0.8423235
• Log P: 0.8423235
• 摩尔折射率: 82.7649 cm^3
• 极化性: 31.492043 Å^3
• 极化表面积: 83.63 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: -0.35
• LOG S: -2.34
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 7