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

• ChemBase编号: 747428
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(Nc1cc(CC(=O)NC)ccc1)NCCSCc1c(C)cccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2S/c1-15-6-3-4-8-17(15)14-26-11-10-22-20(25)23-18-9-5-7-16(12-18)13-19(24)21-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: IPOGKNBWEWSESM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507927
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0820541
• LogD (pH = 7.4): 3.082054
• Log P: 3.0820541
• 摩尔折射率: 109.3498 cm^3
• 极化性: 41.17526 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: 2.52
• LOG S: -4.06
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 8