4-[3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine

• ChemBase编号: 589323
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(n2c(n1)cccc2)CN1CCSCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCSCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2S/c22-17(20-5-9-23-10-6-20)16-14(13-19-7-11-24-12-8-19)21-4-2-1-3-15(21)18-16/h1-4H,5-13H2
• InChIKey: CJIDKHBRVFTSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• IUPAC传统名: 4-[3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• 别名: 2-(4-morpholinylcarbonyl)-3-(4-thiomorpholinylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0028869
• LogD (pH = 7.4): 0.31865925
• Log P: 0.44744837
• 摩尔折射率: 97.291 cm^3
• 极化性: 36.535023 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3