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

• ChemBase编号: 227314
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2C(=O)[C@@H](NC(=O)c3c2cccc3)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H27N3O6/c1-13(2)20-23(29)26(16-9-7-6-8-15(16)22(28)25-20)12-19(27)24-14-10-17(30-3)21(32-5)18(11-14)31-4/h6-11,13,20H,12H2,1-5H3,(H,24,27)(H,25,28)/t20-/m0/s1
• InChIKey: KYQSHYMQDINVPO-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283224
• PubChem CID: 71754443

理论计算性质

• Acid pKa: 12.225906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7461982
• LogD (pH = 7.4): 1.7461921
• Log P: 1.7461985
• 摩尔折射率: 118.6939 cm^3
• 极化性: 44.927254 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 7
• 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