N-cyclobutyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 645081
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(c1c(O)cccc1)(c1cc(O)ccc1)CC(=O)NC1CCC1
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)O)NC1CCC1
• InChI: InChI=1S/C19H21NO3/c21-15-8-3-5-13(11-15)17(16-9-1-2-10-18(16)22)12-19(23)20-14-6-4-7-14/h1-3,5,8-11,14,17,21-22H,4,6-7,12H2,(H,20,23)
• InChIKey: KNXUVOFWZXRCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: N-cyclobutyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• 别名: N-cyclobutyl-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.058349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1960025
• LogD (pH = 7.4): 3.1866944
• Log P: 3.196122
• 摩尔折射率: 89.1031 cm^3
• 极化性: 34.49546 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: 1.84
• LOG S: -4.11
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5