N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 447847
• 分子式: C24H23NO3
• 平均质量: 373.44432
• 单一同位素质量: 373.1677936
• SMILES: C(c1c(O)cccc1)(c1cc(O)ccc1)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC(c1ccccc1O)c1cccc(c1)O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H23NO3/c26-20-9-5-8-18(14-20)22(21-10-3-4-11-23(21)27)15-24(28)25-19-12-16-6-1-2-7-17(16)13-19/h1-11,14,19,22,26-27H,12-13,15H2,(H,25,28)
• InChIKey: CCJSKIUNCLUVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)propanamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-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): 4.398659
• LogD (pH = 7.4): 4.389351
• Log P: 4.3987784
• 摩尔折射率: 109.6383 cm^3
• 极化性: 42.25584 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: 2.9
• LOG S: -5.67
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5