N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 522681
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N(C(=O)CCc1c(O)cccc1)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1ccccc1O)CC1CCCO1
• InChI: InChI=1S/C21H24FNO3/c22-18-10-7-16(8-11-18)14-23(15-19-5-3-13-26-19)21(25)12-9-17-4-1-2-6-20(17)24/h1-2,4,6-8,10-11,19,24H,3,5,9,12-15H2
• InChIKey: HHZJIBXEOJERQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(2-hydroxyphenyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-(4-fluorobenzyl)-3-(2-hydroxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.365889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6781123
• LogD (pH = 7.4): 3.6735263
• Log P: 3.6781712
• 摩尔折射率: 98.6468 cm^3
• 极化性: 37.928097 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.13
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7