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

• ChemBase编号: 649838
• 分子式: C28H27N5O2S
• 平均质量: 497.61128
• 单一同位素质量: 497.18854613
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C28H27N5O2S/c1-18-8-10-19(11-9-18)15-33-17-29-27-25(28(33)34)22-13-12-21(14-23(22)36-27)32(2)16-24-30-26(31-35-24)20-6-4-3-5-7-20/h3-11,17,21H,12-16H2,1-2H3
• InChIKey: XILYDYODFDPVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-4-[(4-methylphenyl)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-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}-4-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-methylbenzyl)-7-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)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: 0
• LogD (pH = 5.5): 3.4040139
• LogD (pH = 7.4): 5.151253
• Log P: 5.727521
• 摩尔折射率: 154.4554 cm^3
• 极化性: 53.518665 Å^3
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.62
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6