methyl 2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 228102
• 分子式: C17H16N4O5S
• 平均质量: 388.39774
• 单一同位素质量: 388.08414063
• SMILES: c1(sc(nc1C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O5S/c1-8-13(16(25)26-2)27-17(18-8)21-12(22)7-11-15(24)19-10-6-4-3-5-9(10)14(23)20-11/h3-6,11H,7H2,1-2H3,(H,19,24)(H,20,23)(H,18,21,22)/t11-/m0/s1
• InChIKey: LKFXIZMOEUHTBW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

登记号

• PubChem SID: 164284012
• PubChem CID: 71755219

理论计算性质

• Acid pKa: 10.581408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6081817
• LogD (pH = 7.4): 1.6079135
• Log P: 1.6081852
• 摩尔折射率: 98.2262 cm^3
• 极化性: 35.98631 Å^3
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 5
• 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