3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanamide

• ChemBase编号: 428592
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: C(CC(=O)N(CC(=C)C)C)(c1c(O)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: CC(=C)CN(C(=O)CC(c1ccccc1O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C20H22ClNO2/c1-14(2)13-22(3)20(24)12-18(15-7-6-8-16(21)11-15)17-9-4-5-10-19(17)23/h4-11,18,23H,1,12-13H2,2-3H3
• InChIKey: KGQBJLHEZCYAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methyl-N-(2-methylprop-2-en-1-yl)propanamide
• 别名: 3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methyl-N-(2-methyl-2-propen-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.292522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.391816
• LogD (pH = 7.4): 4.386392
• Log P: 4.3918858
• 摩尔折射率: 98.4562 cm^3
• 极化性: 38.08308 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6