N-cyclobutyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 596591
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(=O)(CC(c1cc(O)ccc1)c1ccc(cc1)O)NC1CCC1
• Canonical SMILES: O=C(CC(c1cccc(c1)O)c1ccc(cc1)O)NC1CCC1
• InChI: InChI=1S/C19H21NO3/c21-16-9-7-13(8-10-16)18(14-3-1-6-17(22)11-14)12-19(23)20-15-4-2-5-15/h1,3,6-11,15,18,21-22H,2,4-5,12H2,(H,20,23)
• InChIKey: OPEJRSPXPFYADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-cyclobutyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• 别名: N-cyclobutyl-3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.165839
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1960285
• LogD (pH = 7.4): 3.1887507
• Log P: 3.196122
• 摩尔折射率: 89.1031 cm^3
• 极化性: 34.495277 Å^3
• 极化表面积: 69.56 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: 2.04
• LOG S: -4.15
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5