4-hydroxy-4-{[3-(methylsulfanyl)propanamido]methyl}-N-phenylazepane-1-carboxamide

• ChemBase编号: 501064
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C(=O)(N1CCC(CNC(=O)CCSC)(O)CCC1)Nc1ccccc1
• Canonical SMILES: CSCCC(=O)NCC1(O)CCCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H27N3O3S/c1-25-13-8-16(22)19-14-18(24)9-5-11-21(12-10-18)17(23)20-15-6-3-2-4-7-15/h2-4,6-7,24H,5,8-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: SIPCZZZMUWOBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-{[3-(methylsulfanyl)propanamido]methyl}-N-phenylazepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-{[3-(methylsulfanyl)propanamido]methyl}-N-phenylazepane-1-carboxamide
• 别名: 4-hydroxy-4-({[3-(methylthio)propanoyl]amino}methyl)-N-phenyl-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.373493
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1639597
• LogD (pH = 7.4): 1.1639594
• Log P: 1.1639599
• 摩尔折射率: 102.1244 cm^3
• 极化性: 38.933235 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6