N-methyl-3-{3-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide

• ChemBase编号: 734903
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(Nc1cc(CCC(=O)NC)ccc1)NCCSc1ccc(cc1)C
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-6-9-18(10-7-15)26-13-12-22-20(25)23-17-5-3-4-16(14-17)8-11-19(24)21-2/h3-7,9-10,14H,8,11-13H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: KZIJFFOBBCZFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{3-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• IUPAC传统名: N-methyl-3-{3-[({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)amino]phenyl}propanamide
• 别名: N-methyl-3-(3-{[({2-[(4-methylphenyl)thio]ethyl}amino)carbonyl]amino}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.521733
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.283811
• LogD (pH = 7.4): 3.2838109
• Log P: 3.283811
• 摩尔折射率: 109.2142 cm^3
• 极化性: 41.158276 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 8