N-{3-[({3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}carbamoyl)amino]phenyl}-N-methylacetamide

• ChemBase编号: 528271
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(NC(c1ccc(cc1)C(C)C)CCO)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)17-8-10-18(11-9-17)21(12-13-26)24-22(28)23-19-6-5-7-20(14-19)25(4)16(3)27/h5-11,14-15,21,26H,12-13H2,1-4H3,(H2,23,24,28)
• InChIKey: LUCAINZFGAKIPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}carbamoyl)amino]phenyl}-N-methylacetamide
• IUPAC传统名: N-[3-({[3-hydroxy-1-(4-isopropylphenyl)propyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: N-{3-[({[3-hydroxy-1-(4-isopropylphenyl)propyl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.234142
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6019702
• LogD (pH = 7.4): 2.6019697
• Log P: 2.6019702
• 摩尔折射率: 112.1046 cm^3
• 极化性: 42.401306 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 3.26
• LOG S: -4.78
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7