2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 224229
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H17N3O3S/c1-25-12-6-4-5-11(9-12)19-16(22)10-15-18(24)20-14-8-3-2-7-13(14)17(23)21-15/h2-9,15H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t15-/m0/s1
• InChIKey: GAWROZZABNHLFS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

登记号

• PubChem SID: 164280139
• PubChem CID: 51052213

理论计算性质

• Acid pKa: 12.01218
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.626073
• LogD (pH = 7.4): 2.6260629
• Log P: 2.626073
• 摩尔折射率: 99.9025 cm^3
• 极化性: 36.689034 Å^3
• 极化表面积: 87.3 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