2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 227677
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C19H17N5O3/c1-24-10-20-14-8-11(6-7-16(14)24)21-17(25)9-15-19(27)22-13-5-3-2-4-12(13)18(26)23-15/h2-8,10,15H,9H2,1H3,(H,21,25)(H,22,27)(H,23,26)/t15-/m1/s1
• InChIKey: DNFHRDMIOCJULL-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283587
• PubChem CID: 71754800

理论计算性质

• Acid pKa: 12.006194
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1915871
• LogD (pH = 7.4): 1.5010633
• Log P: 1.5077901
• 摩尔折射率: 100.9508 cm^3
• 极化性: 37.871845 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3
• 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