3-[(4-methylphenyl)methyl]-1-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}urea

• ChemBase编号: 579394
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CCSC)CC(NC(=O)NCc2ccc(cc2)C)CCCC1
• Canonical SMILES: CSCCC(=O)N1CCCCC(C1)NC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O2S/c1-15-6-8-16(9-7-15)13-20-19(24)21-17-5-3-4-11-22(14-17)18(23)10-12-25-2/h6-9,17H,3-5,10-14H2,1-2H3,(H2,20,21,24)
• InChIKey: DKMKSOVZEDUNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylphenyl)methyl]-1-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}urea
• IUPAC传统名: 3-[(4-methylphenyl)methyl]-1-{1-[3-(methylsulfanyl)propanoyl]azepan-3-yl}urea
• 别名: N-(4-methylbenzyl)-N'-{1-[3-(methylthio)propanoyl]azepan-3-yl}urea

理论计算性质

JChem

• Acid pKa: 15.061567
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5352278
• LogD (pH = 7.4): 2.535228
• Log P: 2.5352283
• 摩尔折射率: 103.7735 cm^3
• 极化性: 40.07303 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6