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

• ChemBase编号: 353609
• 分子式: C24H23N5O2S2
• 平均质量: 477.60172
• 单一同位素质量: 477.129317
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)N(Cc1nonc1C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cc2c(s1)cccc2)Cc1nonc1C
• InChI: InChI=1S/C24H23N5O2S2/c1-14-19(27-31-26-14)12-28(2)16-7-8-18-21(10-16)33-23-22(18)24(30)29(13-25-23)11-17-9-15-5-3-4-6-20(15)32-17/h3-6,9,13,16H,7-8,10-12H2,1-2H3
• InChIKey: JBYFLLCTNLWXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-11-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(1-benzothiophen-2-ylmethyl)-11-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-benzothien-2-ylmethyl)-7-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-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): 2.0575712
• LogD (pH = 7.4): 3.6998234
• Log P: 4.060675
• 摩尔折射率: 131.6241 cm^3
• 极化性: 49.429173 Å^3
• 极化表面积: 74.83 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: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.63
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5