2-ethyl-7-{[2-(furan-2-yl)azepan-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 533543
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C(c2occc2)CCCCC1
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C18H22N4O2S/c1-2-16-20-22-17(23)11-13(19-18(22)25-16)12-21-9-5-3-4-7-14(21)15-8-6-10-24-15/h6,8,10-11,14H,2-5,7,9,12H2,1H3
• InChIKey: BZKNCLJYYVWOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-{[2-(furan-2-yl)azepan-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-{[2-(furan-2-yl)azepan-1-yl]methyl}-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-{[2-(2-furyl)-1-azepanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8808634
• LogD (pH = 7.4): 3.303017
• Log P: 3.4758022
• 摩尔折射率: 99.6761 cm^3
• 极化性: 37.851192 Å^3
• 极化表面积: 61.41 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.94
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4