N-[1-(hydroxymethyl)cyclopentyl]-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 703913
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(=O)(NC1(CO)CCCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H21NO3/c21-13-19(10-1-2-11-19)20-18(23)16-5-3-4-15(12-16)14-6-8-17(22)9-7-14/h3-9,12,21-22H,1-2,10-11,13H2,(H,20,23)
• InChIKey: XFRDIDOGPVQPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-3-(4-hydroxyphenyl)benzamide
• 别名: 4'-hydroxy-N-[1-(hydroxymethyl)cyclopentyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.86187
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9795718
• LogD (pH = 7.4): 2.978103
• Log P: 2.979591
• 摩尔折射率: 89.7453 cm^3
• 极化性: 35.654617 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.05
• LOG S: -3.5
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4