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

• ChemBase编号: 227744
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2)C(C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C(C)C)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H23N5O3/c1-12(2)19(20-23-15-9-5-6-10-16(15)24-20)27-18(28)11-17-22(30)25-14-8-4-3-7-13(14)21(29)26-17/h3-10,12,17,19H,11H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,19?/m1/s1
• InChIKey: TVBRQSPAAOAJJL-DUSLRRAJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283654
• PubChem CID: 71754864

理论计算性质

• Acid pKa: 11.28578
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.41343
• LogD (pH = 7.4): 2.5188527
• Log P: 2.5204446
• 摩尔折射率: 111.9248 cm^3
• 极化性: 43.478817 Å^3
• 极化表面积: 115.98 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