2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 407069
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCOC)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)CC(=O)NC)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-22-19(25)13-15-6-5-8-17(12-15)23-20(26)24(10-11-27-2)14-16-7-3-4-9-18(16)21/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: UVFKBVJBSFYOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[(2-fluorophenyl)methyl](2-methoxyethyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[3-({[(2-fluorobenzyl)(2-methoxyethyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.304915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.199444
• LogD (pH = 7.4): 2.1994436
• Log P: 2.199444
• 摩尔折射率: 103.2901 cm^3
• 极化性: 38.563904 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8