4-[2-(4-fluorophenyl)ethyl]-11-[(1,2-oxazol-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 742877
• 分子式: C22H21FN4O2S
• 平均质量: 424.4911432
• 单一同位素质量: 424.13692515
• SMILES: c12c(ncn(c1=O)CCc1ccc(F)cc1)sc1c2CCC(C1)NCc1nocc1
• Canonical SMILES: Fc1ccc(cc1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1nocc1
• InChI: InChI=1S/C22H21FN4O2S/c23-15-3-1-14(2-4-15)7-9-27-13-25-21-20(22(27)28)18-6-5-16(11-19(18)30-21)24-12-17-8-10-29-26-17/h1-4,8,10,13,16,24H,5-7,9,11-12H2
• InChIKey: GWRJQORYQMVUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)ethyl]-11-[(1,2-oxazol-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)ethyl]-11-[(1,2-oxazol-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(4-fluorophenyl)ethyl]-7-[(3-isoxazolylmethyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[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): 1.3106748
• LogD (pH = 7.4): 3.043852
• Log P: 3.744856
• 摩尔折射率: 114.6565 cm^3
• 极化性: 42.07971 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.1
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6