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

• ChemBase编号: 222289
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)C[C@@H]2NC(=O)c3c(NC2=O)cccc3)ccc1OC
• InChI: InChI=1S/C20H21N3O5/c1-27-16-8-7-12(9-17(16)28-2)11-21-18(24)10-15-20(26)22-14-6-4-3-5-13(14)19(25)23-15/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t15-/m0/s1
• InChIKey: ZYBVLRITCHWCEA-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278199
• PubChem CID: 39377898

理论计算性质

• Acid pKa: 12.017669
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3894178
• LogD (pH = 7.4): 1.389408
• Log P: 1.3894179
• 摩尔折射率: 103.1242 cm^3
• 极化性: 38.72767 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 6
• 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