N,2-dimethyl-3-[({2-[3-(propan-2-yloxy)phenyl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 625856
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(C(=O)NC)cccc1NC(=O)NCCc1cc(OC(C)C)ccc1)C
• Canonical SMILES: CNC(=O)c1cccc(c1C)NC(=O)NCCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)27-17-8-5-7-16(13-17)11-12-23-21(26)24-19-10-6-9-18(15(19)3)20(25)22-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,25)(H2,23,24,26)
• InChIKey: LPBIXHICKBGHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-[({2-[3-(propan-2-yloxy)phenyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 3-({[2-(3-isopropoxyphenyl)ethyl]carbamoyl}amino)-N,2-dimethylbenzamide
• 别名: 3-[({[2-(3-isopropoxyphenyl)ethyl]amino}carbonyl)amino]-N,2-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.423911
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3176703
• LogD (pH = 7.4): 3.31767
• Log P: 3.3176706
• 摩尔折射率: 108.5089 cm^3
• 极化性: 40.416348 Å^3
• 极化表面积: 79.46 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: 3.55
• LOG S: -4.92
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7