N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 594617
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(NC(Cc1ccc(cc1)O)(C)C)CC1CNCC1
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)O)(C)C)CC1CNCC1
• InChI: InChI=1S/C16H24N2O2/c1-16(2,10-12-3-5-14(19)6-4-12)18-15(20)9-13-7-8-17-11-13/h3-6,13,17,19H,7-11H2,1-2H3,(H,18,20)
• InChIKey: KDHAHIKRPLRLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-[2-(4-hydroxyphenyl)-1,1-dimethylethyl]-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.496577
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7101443
• LogD (pH = 7.4): -1.3871534
• Log P: 0.30791393
• 摩尔折射率: 80.0968 cm^3
• 极化性: 31.351954 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.59
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5