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

• ChemBase编号: 733501
• 分子式: C23H20N4O2S2
• 平均质量: 448.5605
• 单一同位素质量: 448.1027679
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)NCc1nocc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1nocc1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H20N4O2S2/c28-23-21-18-6-5-15(24-11-16-7-8-29-26-16)10-20(18)31-22(21)25-13-27(23)12-17-9-14-3-1-2-4-19(14)30-17/h1-4,7-9,13,15,24H,5-6,10-12H2
• InChIKey: OWSBNUNIPHEVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-11-[(1,2-oxazol-3-ylmethyl)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-[(1,2-oxazol-3-ylmethyl)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-[(3-isoxazolylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8884581
• LogD (pH = 7.4): 3.6215322
• Log P: 4.321957
• 摩尔折射率: 122.8093 cm^3
• 极化性: 46.683876 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5