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

• ChemBase编号: 643920
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c12c(ncn(c1=O)CCCc1c(O)cccc1)sc1c2CCNC1
• Canonical SMILES: Oc1ccccc1CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C18H19N3O2S/c22-14-6-2-1-4-12(14)5-3-9-21-11-20-17-16(18(21)23)13-7-8-19-10-15(13)24-17/h1-2,4,6,11,19,22H,3,5,7-10H2
• InChIKey: KOOADLXKFUGJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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

• Acid pKa: 9.400258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1684329
• LogD (pH = 7.4): 1.8908514
• Log P: 2.5608287
• 摩尔折射率: 96.353 cm^3
• 极化性: 35.63269 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4