3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(oxan-4-yl)propanamide

• ChemBase编号: 735422
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(CC(c1c(O)cccc1)c1cc(O)ccc1)N(C1CCOCC1)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1O)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H25NO4/c1-22(16-9-11-26-12-10-16)21(25)14-19(15-5-4-6-17(23)13-15)18-7-2-3-8-20(18)24/h2-8,13,16,19,23-24H,9-12,14H2,1H3
• InChIKey: ANCZHDPSYYYVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(oxan-4-yl)propanamide
• IUPAC传统名: 3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(oxan-4-yl)propanamide
• 别名: 3-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.058349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4707313
• LogD (pH = 7.4): 2.4614234
• Log P: 2.4708507
• 摩尔折射率: 100.6631 cm^3
• 极化性: 38.87199 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -3.84
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5