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

• ChemBase编号: 378325
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)NCc1noc(c1)c1ccccc1
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C28H26N4O3S/c1-34-23-10-6-5-9-19(23)16-32-17-30-27-26(28(32)33)22-12-11-20(14-25(22)36-27)29-15-21-13-24(35-31-21)18-7-3-2-4-8-18/h2-10,13,17,20,29H,11-12,14-16H2,1H3
• InChIKey: ZKMZYUFHZMZOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-11-{[(5-phenyl-1,2-oxazol-3-yl)methyl]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-methoxyphenyl)methyl]-11-{[(5-phenyl-1,2-oxazol-3-yl)methyl]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-methoxybenzyl)-7-{[(5-phenyl-3-isoxazolyl)methyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0771728
• LogD (pH = 7.4): 3.7984703
• Log P: 4.723048
• 摩尔折射率: 141.162 cm^3
• 极化性: 53.977234 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.31
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6