4-{4-[(4-methylphenyl)methyl]-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: 670976
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28N4O2S/c1-17-3-5-18(6-4-17)14-28-15-25-23-22(24(28)30)20-8-7-19(13-21(20)31-23)27-10-2-9-26(16-29)11-12-27/h3-6,15-16,19H,2,7-14H2,1H3
• InChIKey: ZRKCPQQDOWEMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-(4-methylbenzyl)-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): 0.6688854
• LogD (pH = 7.4): 2.4317746
• Log P: 3.1247468
• 摩尔折射率: 125.1848 cm^3
• 极化性: 46.396187 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3