4-{4-[2-(2-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 553305
• 分子式: C24H27ClN4O2S
• 平均质量: 471.01478
• 单一同位素质量: 470.1543248
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(C2)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C24H27ClN4O2S/c25-20-5-2-1-4-17(20)8-11-29-15-26-23-22(24(29)31)19-7-6-18(14-21(19)32-23)28-10-3-9-27(16-30)12-13-28/h1-2,4-5,15-16,18H,3,6-14H2
• InChIKey: KTSDWFNJGKQAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{4-[2-(2-chlorophenyl)ethyl]-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{3-[2-(2-chlorophenyl)ethyl]-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0471072
• LogD (pH = 7.4): 2.8101459
• Log P: 3.5040314
• 摩尔折射率: 129.7034 cm^3
• 极化性: 48.368122 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4