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

• ChemBase编号: 738302
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: c12c(ncn(c1=O)CCc1ccccc1)sc1c2CCC(C1)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O2S/c1-15-11-18(29-26-15)13-24-17-7-8-19-20(12-17)30-22-21(19)23(28)27(14-25-22)10-9-16-5-3-2-4-6-16/h2-6,11,14,17,24H,7-10,12-13H2,1H3
• InChIKey: GRVSHRHBDCZMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4-(2-phenylethyl)-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-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[(3-methyl-5-isoxazolyl)methyl]amino}-3-(2-phenylethyl)-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): 1.0058011
• LogD (pH = 7.4): 2.7373524
• Log P: 3.5720537
• 摩尔折射率: 119.4313 cm^3
• 极化性: 44.12734 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.41
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6