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

• ChemBase编号: 346466
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c12c(ncn(c1=O)CCc1nc(no1)COC)sc1c2CCNC1
• Canonical SMILES: COCc1noc(n1)CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H17N5O3S/c1-22-7-11-18-12(23-19-11)3-5-20-8-17-14-13(15(20)21)9-2-4-16-6-10(9)24-14/h8,16H,2-7H2,1H3
• InChIKey: MNBANXUCEHFNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-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-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1827247
• LogD (pH = 7.4): -0.43012497
• Log P: 0.45653883
• 摩尔折射率: 90.7364 cm^3
• 极化性: 32.81436 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.18
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5