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

• ChemBase编号: 776656
• 分子式: C25H21FN4OS2
• 平均质量: 476.5888432
• 单一同位素质量: 476.11408153
• SMILES: c12c(ncn(c1=O)Cc1c(F)cccc1)sc1c2CCC(C1)NCc1nc2c(s1)cccc2
• Canonical SMILES: Fc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H21FN4OS2/c26-18-6-2-1-5-15(18)13-30-14-28-24-23(25(30)31)17-10-9-16(11-21(17)33-24)27-12-22-29-19-7-3-4-8-20(19)32-22/h1-8,14,16,27H,9-13H2
• InChIKey: QPJOQWALXXCXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(1,3-benzothiazol-2-ylmethyl)amino]-4-[(2-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[(1,3-benzothiazol-2-ylmethyl)amino]-4-[(2-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(1,3-benzothiazol-2-ylmethyl)amino]-3-(2-fluorobenzyl)-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): 2.54426
• LogD (pH = 7.4): 4.258824
• Log P: 5.22357
• 摩尔折射率: 129.3794 cm^3
• 极化性: 49.483974 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5