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

• ChemBase编号: 222612
• 分子式: C20H21N3O6
• 平均质量: 399.39724
• 单一同位素质量: 399.14303541
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)C[C@@H]2NC(=O)c3c(NC2=O)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H21N3O6/c1-27-15-8-11(9-16(28-2)18(15)29-3)21-17(24)10-14-20(26)22-13-7-5-4-6-12(13)19(25)23-14/h4-9,14H,10H2,1-3H3,(H,21,24)(H,22,26)(H,23,25)/t14-/m0/s1
• InChIKey: LKBSNOLTOVNNBO-AWEZNQCLSA-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-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164278522
• PubChem CID: 39378290

理论计算性质

• Acid pKa: 12.011215
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5248418
• LogD (pH = 7.4): 1.5248319
• Log P: 1.524842
• 摩尔折射率: 106.5332 cm^3
• 极化性: 39.435272 Å^3
• 极化表面积: 114.99 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