4-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 547808
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c12c(ncn(c1=O)CCc1c(OCC)cccc1)sc1c2CCNC1
• Canonical SMILES: CCOc1ccccc1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H21N3O2S/c1-2-24-15-6-4-3-5-13(15)8-10-22-12-21-18-17(19(22)23)14-7-9-20-11-16(14)25-18/h3-6,12,20H,2,7-11H2,1H3
• InChIKey: SUDKZHVYHMSGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)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): 0.22506121
• LogD (pH = 7.4): 1.9515393
• Log P: 2.8378036
• 摩尔折射率: 100.9829 cm^3
• 极化性: 37.54032 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5