N-[4-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)phenyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase编号: 227808
• 分子式: C20H20N4O5S
• 平均质量: 428.4616
• 单一同位素质量: 428.11544076
• SMILES: S1(=O)(=O)N(c2ccc(NC(=O)C[C@H]3NC(=O)c4c(NC3=O)cccc4)cc2)CCC1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C20H20N4O5S/c25-18(12-17-20(27)22-16-5-2-1-4-15(16)19(26)23-17)21-13-6-8-14(9-7-13)24-10-3-11-30(24,28)29/h1-2,4-9,17H,3,10-12H2,(H,21,25)(H,22,27)(H,23,26)/t17-/m1/s1
• InChIKey: WTDGQQPUGRYXCQ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)phenyl]-2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC传统名: N-[4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

登记号

• PubChem SID: 164283718
• PubChem CID: 71754927

理论计算性质

• Acid pKa: 12.017696
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6352949
• LogD (pH = 7.4): 0.6352851
• Log P: 0.63529503
• 摩尔折射率: 111.7437 cm^3
• 极化性: 41.986332 Å^3
• 极化表面积: 124.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds