11-(morpholin-4-yl)-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: 731394
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N1CCOCC1
• Canonical SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)N1CCOCC1
• InChI: InChI=1S/C23H27N3O2S/c27-23-21-19-9-8-18(25-11-13-28-14-12-25)15-20(19)29-22(21)24-16-26(23)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2
• InChIKey: YEXHKXDXTRMEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(morpholin-4-yl)-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-(morpholin-4-yl)-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-morpholinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6656055
• LogD (pH = 7.4): 3.9308605
• Log P: 4.04078
• 摩尔折射率: 117.8779 cm^3
• 极化性: 44.109875 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5