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

• ChemBase编号: 562412
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(CC(c1c(O)cccc1)c1cc(Cl)ccc1)N(C1CCOCC1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1O)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H24ClNO3/c1-23(17-9-11-26-12-10-17)21(25)14-19(15-5-4-6-16(22)13-15)18-7-2-3-8-20(18)24/h2-8,13,17,19,24H,9-12,14H2,1H3
• InChIKey: VAAXJTRFHMEUSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.292522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.378391
• LogD (pH = 7.4): 3.372967
• Log P: 3.378461
• 摩尔折射率: 103.487 cm^3
• 极化性: 40.132225 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.21
• LOG S: -4.76
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5