N-methyl-2-(3-{[methyl({2-[4-(propan-2-yl)phenoxy]ethyl})carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 389062
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)N(CCOc1ccc(cc1)C(C)C)C
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N(CCOc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)18-8-10-20(11-9-18)28-13-12-25(4)22(27)24-19-7-5-6-17(14-19)15-21(26)23-3/h5-11,14,16H,12-13,15H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: WLYGSDCZESIFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-{[methyl({2-[4-(propan-2-yl)phenoxy]ethyl})carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-[3-({[2-(4-isopropylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[3-({[[2-(4-isopropylphenoxy)ethyl](methyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.361362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2683032
• LogD (pH = 7.4): 3.268303
• Log P: 3.2683034
• 摩尔折射率: 112.1606 cm^3
• 极化性: 42.47178 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: 2.56
• LOG S: -4.18
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8