1-methyl-2-(morpholin-4-yl)-5-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazole

• ChemBase编号: 791974
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CCSCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1CCSCC1
• InChI: InChI=1S/C17H22N4O2S/c1-19-15-3-2-13(16(22)20-6-10-24-11-7-20)12-14(15)18-17(19)21-4-8-23-9-5-21/h2-3,12H,4-11H2,1H3
• InChIKey: JVJKXPMRNYYSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-5-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-5-(thiomorpholine-4-carbonyl)-1,3-benzodiazole
• 别名: 1-methyl-2-(4-morpholinyl)-5-(4-thiomorpholinylcarbonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5639485
• LogD (pH = 7.4): 1.7137994
• Log P: 1.7161247
• 摩尔折射率: 97.0735 cm^3
• 极化性: 37.402084 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2