4-[2-(2-oxo-1,3-oxazinan-3-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: 707430
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c12c(ncn(c1=O)CCN1C(=O)OCCC1)sc1c2CCNC1
• Canonical SMILES: O=C1OCCCN1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H18N4O3S/c20-14-12-10-2-3-16-8-11(10)23-13(12)17-9-19(14)6-5-18-4-1-7-22-15(18)21/h9,16H,1-8H2
• InChIKey: KWIYBLXRJWUNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxo-1,3-oxazinan-3-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-(2-oxo-1,3-oxazinan-3-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-(2-oxo-1,3-oxazinan-3-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.233762
• LogD (pH = 7.4): -0.5072863
• Log P: 0.37879732
• 摩尔折射率: 87.2138 cm^3
• 极化性: 32.23986 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.23
• LOG S: -3.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3