3-({[(4-fluorophenyl)methyl](1-methoxypropan-2-yl)carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 443167
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C(COC)C)Nc1cc(C(=O)NC)ccc1
• Canonical SMILES: COCC(N(C(=O)Nc1cccc(c1)C(=O)NC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O3/c1-14(13-27-3)24(12-15-7-9-17(21)10-8-15)20(26)23-18-6-4-5-16(11-18)19(25)22-2/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: QXZJFNYKYFMLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-fluorophenyl)methyl](1-methoxypropan-2-yl)carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 3-({[(4-fluorophenyl)methyl](1-methoxypropan-2-yl)carbamoyl}amino)-N-methylbenzamide
• 别名: 3-({[(4-fluorobenzyl)(2-methoxy-1-methylethyl)amino]carbonyl}amino)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.993191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6358535
• LogD (pH = 7.4): 2.6358526
• Log P: 2.6358538
• 摩尔折射率: 103.6575 cm^3
• 极化性: 38.354576 Å^3
• 极化表面积: 70.67 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: 2.14
• LOG S: -3.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7