11-{[(5-phenyl-1,2-oxazol-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: 368364
• 分子式: C29H28N4O2S
• 平均质量: 496.62322
• 单一同位素质量: 496.19329716
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1noc(c1)c1ccccc1
• Canonical SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C29H28N4O2S/c34-29-27-24-14-13-22(30-18-23-16-25(35-32-23)21-11-5-2-6-12-21)17-26(24)36-28(27)31-19-33(29)15-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12,16,19,22,30H,7,10,13-15,17-18H2
• InChIKey: QBVGFKYMFKGEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(5-phenyl-1,2-oxazol-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-{[(5-phenyl-1,2-oxazol-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-{[(5-phenyl-3-isoxazolyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9674535
• LogD (pH = 7.4): 4.688759
• Log P: 5.6139493
• 摩尔折射率: 144.0548 cm^3
• 极化性: 55.15003 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.41
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8