4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 391457
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12c(ncn(c1=O)Cc1noc(c1)C)sc1c2CCCCCC1
• Canonical SMILES: Cc1onc(c1)Cn1cnc2c(c1=O)c1CCCCCCc1s2
• InChI: InChI=1S/C17H19N3O2S/c1-11-8-12(19-22-11)9-20-10-18-16-15(17(20)21)13-6-4-2-3-5-7-14(13)23-16/h8,10H,2-7,9H2,1H3
• InChIKey: LQKLLKMMMORHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-methylisoxazol-3-yl)methyl]-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7386284
• LogD (pH = 7.4): 3.738737
• Log P: 3.7387385
• 摩尔折射率: 91.3662 cm^3
• 极化性: 33.052185 Å^3
• 极化表面积: 58.7 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.38
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2