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

• ChemBase编号: 561764
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1nonc1C
• Canonical SMILES: Cc1nonc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C23H25N5O2S/c1-15-19(27-30-26-15)13-24-17-9-10-18-20(12-17)31-22-21(18)23(29)28(14-25-22)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17,24H,5,8-13H2,1H3
• InChIKey: QGUXYCADNSISMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-4-(3-phenylpropyl)-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-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-3-(3-phenylpropyl)-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): 1.0645213
• LogD (pH = 7.4): 2.7887921
• Log P: 3.4023929
• 摩尔折射率: 122.5612 cm^3
• 极化性: 45.11564 Å^3
• 极化表面积: 83.62 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: 3.16
• LOG S: -5.13
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7