4-{4-[(2-chlorophenyl)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: 834724
• 分子式: C23H25ClN4O2S
• 平均质量: 456.9882
• 单一同位素质量: 456.13867474
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2S/c24-19-5-2-1-4-16(19)13-28-14-25-22-21(23(28)30)18-7-6-17(12-20(18)31-22)27-9-3-8-26(15-29)10-11-27/h1-2,4-5,14-15,17H,3,6-13H2
• InChIKey: IAWJXYUSTPGUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-chlorophenyl)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-[(2-chlorophenyl)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-(2-chlorobenzyl)-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): 0.7595449
• LogD (pH = 7.4): 2.5224068
• Log P: 3.2153702
• 摩尔折射率: 124.9484 cm^3
• 极化性: 46.533295 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: 2.26
• LOG S: -2.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3