4-[(4-methylphenyl)methyl]-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: 834867
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCc1nocc1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1nocc1
• InChI: InChI=1S/C22H22N4O2S/c1-14-2-4-15(5-3-14)12-26-13-24-21-20(22(26)27)18-7-6-16(10-19(18)29-21)23-11-17-8-9-28-25-17/h2-5,8-9,13,16,23H,6-7,10-12H2,1H3
• InChIKey: FRNJVYSHKWTOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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: 7-[(3-isoxazolylmethyl)amino]-3-(4-methylbenzyl)-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): 1.3932989
• LogD (pH = 7.4): 3.1264083
• Log P: 3.8269143
• 摩尔折射率: 114.7263 cm^3
• 极化性: 42.290703 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.78
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5