4-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 724859
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(ncn(c1=O)CCCc1c(onc1C)C)sc1c2CCNC1
• Canonical SMILES: Cc1onc(c1CCCn1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-12(11(2)23-20-10)4-3-7-21-9-19-16-15(17(21)22)13-5-6-18-8-14(13)24-16/h9,18H,3-8H2,1-2H3
• InChIKey: SIDJOZOACHKUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-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-(dimethyl-1,2-oxazol-4-yl)propyl]-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-(3,5-dimethylisoxazol-4-yl)propyl]-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): -0.83411235
• LogD (pH = 7.4): 0.89238864
• Log P: 1.7787124
• 摩尔折射率: 95.5553 cm^3
• 极化性: 34.582264 Å^3
• 极化表面积: 70.73 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: 1
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4