2-{4-[({[3-(butan-2-yloxy)phenyl]methyl}carbamoyl)amino]phenyl}-N-methylacetamide

• ChemBase编号: 760253
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1ccc(CC(=O)NC)cc1)NCc1cc(OC(CC)C)ccc1
• Canonical SMILES: CCC(Oc1cccc(c1)CNC(=O)Nc1ccc(cc1)CC(=O)NC)C
• InChI: InChI=1S/C21H27N3O3/c1-4-15(2)27-19-7-5-6-17(12-19)14-23-21(26)24-18-10-8-16(9-11-18)13-20(25)22-3/h5-12,15H,4,13-14H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: XQQOWZMBADRLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({[3-(butan-2-yloxy)phenyl]methyl}carbamoyl)amino]phenyl}-N-methylacetamide
• IUPAC传统名: N-methyl-2-{4-[({[3-(sec-butoxy)phenyl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: 2-[4-({[(3-sec-butoxybenzyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.535528
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0182757
• LogD (pH = 7.4): 3.0182755
• Log P: 3.0182757
• 摩尔折射率: 107.2881 cm^3
• 极化性: 40.704784 Å^3
• 极化表面积: 79.46 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: 3
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8