N-cyclobutyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 557629
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(c1c(O)cccc1)(CC(=O)NC1CCC1)c1ccc(cc1)O
• Canonical SMILES: O=C(CC(c1ccccc1O)c1ccc(cc1)O)NC1CCC1
• InChI: InChI=1S/C19H21NO3/c21-15-10-8-13(9-11-15)17(16-6-1-2-7-18(16)22)12-19(23)20-14-4-3-5-14/h1-2,6-11,14,17,21-22H,3-5,12H2,(H,20,23)
• InChIKey: RDBVCDWFQZPRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-cyclobutyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide
• 别名: N-cyclobutyl-3-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.081778
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1960087
• LogD (pH = 7.4): 3.187188
• Log P: 3.196122
• 摩尔折射率: 89.1031 cm^3
• 极化性: 34.495434 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: -4.13
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5