N-[3-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-4-fluorophenyl]propanamide

• ChemBase编号: 325987
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N(C(c1ccccc1)CN(C)C)C)F
• InChI: InChI=1S/C21H27FN4O2/c1-5-20(27)23-16-11-12-17(22)18(13-16)24-21(28)26(4)19(14-25(2)3)15-9-7-6-8-10-15/h6-13,19H,5,14H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: KBGOGPXBXICBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-4-fluorophenyl]propanamide
• IUPAC传统名: N-[3-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-4-fluorophenyl]propanamide
• 别名: N-[3-({[[2-(dimethylamino)-1-phenylethyl](methyl)amino]carbonyl}amino)-4-fluorophenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.287052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63725924
• LogD (pH = 7.4): 2.4097865
• Log P: 3.2085958
• 摩尔折射率: 111.3993 cm^3
• 极化性: 41.207394 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7