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

• ChemBase编号: 406904
• 分子式: C24H21ClFN3OS
• 平均质量: 453.9594432
• 单一同位素质量: 453.10778921
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)NCc1c(Cl)cccc1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1Cl
• InChI: InChI=1S/C24H21ClFN3OS/c25-20-7-2-1-5-16(20)12-27-18-8-9-19-21(11-18)31-23-22(19)24(30)29(14-28-23)13-15-4-3-6-17(26)10-15/h1-7,10,14,18,27H,8-9,11-13H2
• InChIKey: SYFOXKOQBVPZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-chlorophenyl)methyl]amino}-4-[(3-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-{[(2-chlorophenyl)methyl]amino}-4-[(3-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-[(2-chlorobenzyl)amino]-3-(3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5597303
• LogD (pH = 7.4): 4.0047398
• Log P: 5.6142225
• 摩尔折射率: 123.7865 cm^3
• 极化性: 46.075447 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.18
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5