2-[4-(1H-1,3-benzodiazol-2-ylmethyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 546878
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc2c([nH]1)cccc2)CN1C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N4O2S/c23-18(21-6-9-25-10-7-21)11-14-13-24-8-5-22(14)12-17-19-15-3-1-2-4-16(15)20-17/h1-4,14H,5-13H2,(H,19,20)
• InChIKey: ZOTDPAHGSOIIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 2-({3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-morpholinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40554282
• LogD (pH = 7.4): 0.8227431
• Log P: 0.83189815
• 摩尔折射率: 99.3426 cm^3
• 极化性: 39.92978 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.16
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4