2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 552919
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1cc2c([nH]1)ccc(c2)OC)O
• InChI: InChI=1S/C15H20N2O3S/c1-20-12-3-4-13-10(8-12)7-11(17-13)9-16-15(19)14(18)5-6-21-2/h3-4,7-8,14,17-18H,5-6,9H2,1-2H3,(H,16,19)
• InChIKey: JMNRUGNTBXDPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]-4-(methylthio)butanamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.54
• LOG S: -2.76
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.1818973
• LogD (pH = 7.4): 1.1818962
• Log P: 1.1818973
• 摩尔折射率: 84.6872 cm^3
• 极化性: 33.97787 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.014719
• 质子受体: 3
• 质子供体: 3