4-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 394086
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(ncn(c1=O)Cc1nc(no1)c1cc(ccc1)C)sc1c2CCNC1
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H17N5O2S/c1-11-3-2-4-12(7-11)17-22-15(26-23-17)9-24-10-21-18-16(19(24)25)13-5-6-20-8-14(13)27-18/h2-4,7,10,20H,5-6,8-9H2,1H3
• InChIKey: XLJUXMIWCHGHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20080037
• LogD (pH = 7.4): 1.9534491
• Log P: 2.8384748
• 摩尔折射率: 115.4115 cm^3
• 极化性: 38.51505 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.23
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3