11-{methyl[(5-methyl-1,3,4-oxadiazol-2-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: 712596
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)N(Cc1nnc(o1)C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C24H27N5O2S/c1-16-26-27-21(31-16)14-28(2)18-10-11-19-20(13-18)32-23-22(19)24(30)29(15-25-23)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3
• InChIKey: BVZNNPUTWPZTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{methyl[(5-methyl-1,3,4-oxadiazol-2-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-{methyl[(5-methyl-1,3,4-oxadiazol-2-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-{methyl[(5-methyl-1,3,4-oxadiazol-2-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: 0
• LogD (pH = 5.5): 1.236682
• LogD (pH = 7.4): 2.8447342
• Log P: 3.1614244
• 摩尔折射率: 128.1093 cm^3
• 极化性: 46.94794 Å^3
• 极化表面积: 74.83 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: 0
• Log P: 1.95
• LOG S: -4.56
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7