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

• ChemBase编号: 317468
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: c12c(ncn(c1=O)CC(c1c(Cl)cccc1)O)sc1c2CCNC1
• Canonical SMILES: OC(c1ccccc1Cl)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H16ClN3O2S/c18-12-4-2-1-3-10(12)13(22)8-21-9-20-16-15(17(21)23)11-5-6-19-7-14(11)24-16/h1-4,9,13,19,22H,5-8H2
• InChIKey: YVVVFFMJGQCIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)-2-hydroxyethyl]-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-chlorophenyl)-2-hydroxyethyl]-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-chlorophenyl)-2-hydroxyethyl]-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: 13.860533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28852051
• LogD (pH = 7.4): 1.4379376
• Log P: 2.3237154
• 摩尔折射率: 95.7834 cm^3
• 极化性: 35.71863 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3