3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 487105
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(nc2c(n1CC)cccc2)SCCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCSc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C18H25N3O3S/c1-2-21-16-6-4-3-5-15(16)19-18(21)25-10-7-17(23)20-8-9-24-13-14(11-20)12-22/h3-6,14,22H,2,7-13H2,1H3
• InChIKey: XTMYZJDMSBTCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-[(1-ethyl-1,3-benzodiazol-2-yl)sulfanyl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: (4-{3-[(1-ethyl-1H-benzimidazol-2-yl)thio]propanoyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.533081
• LogD (pH = 7.4): 1.5490583
• Log P: 1.5492661
• 摩尔折射率: 99.219 cm^3
• 极化性: 39.677372 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6