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

• ChemBase编号: 679560
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: c12c(ncn(c1=O)CCOc1c(Cl)cccc1)sc1c2CCNC1
• Canonical SMILES: Clc1ccccc1OCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H16ClN3O2S/c18-12-3-1-2-4-13(12)23-8-7-21-10-20-16-15(17(21)22)11-5-6-19-9-14(11)24-16/h1-4,10,19H,5-9H2
• InChIKey: XCMTZZJREPTOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenoxy)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-chlorophenoxy)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-chlorophenoxy)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): 0.26130223
• LogD (pH = 7.4): 1.9877344
• Log P: 2.8736267
• 摩尔折射率: 95.7605 cm^3
• 极化性: 35.793407 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.44
• LOG S: -3.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4