4-chloro-3-[({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)amino]-N-methylbenzamide

• ChemBase编号: 561520
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)Nc1cc(ccc1Cl)C(=O)NC
• InChI: InChI=1S/C20H25ClN4O2/c1-4-25(16-7-5-6-14(2)12-16)11-10-23-20(27)24-18-13-15(19(26)22-3)8-9-17(18)21/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,26)(H2,23,24,27)
• InChIKey: CPIYTJQVJLJSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)amino]-N-methylbenzamide
• IUPAC传统名: 4-chloro-3-[({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)amino]-N-methylbenzamide
• 别名: 4-chloro-3-{[({2-[ethyl(3-methylphenyl)amino]ethyl}amino)carbonyl]amino}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.027644
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4164922
• LogD (pH = 7.4): 3.5573056
• Log P: 3.5594418
• 摩尔折射率: 111.5817 cm^3
• 极化性: 40.93533 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 3.88
• LOG S: -5.35
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7