2-hydroxy-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 666974
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)O
• InChI: InChI=1S/C15H21N3O3S/c1-21-10-3-4-11-12(9-10)18-14(17-11)5-7-16-15(20)13(19)6-8-22-2/h3-4,9,13,19H,5-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: XDJMBLAUCUGLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 11.727896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3984538
• LogD (pH = 7.4): 0.7521589
• Log P: 0.75957155
• 摩尔折射率: 86.6601 cm^3
• 极化性: 34.937935 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.08
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8