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

• ChemBase编号: 227986
• 分子式: C24H21N3O4
• 平均质量: 415.44124
• 单一同位素质量: 415.15320617
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H21N3O4/c28-22(14-21-24(30)26-20-12-5-4-11-19(20)23(29)27-21)25-15-16-7-6-10-18(13-16)31-17-8-2-1-3-9-17/h1-13,21H,14-15H2,(H,25,28)(H,26,30)(H,27,29)/t21-/m1/s1
• InChIKey: ZIKWGZYSCYPYSI-OAQYLSRUSA-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-[(3-phenoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3-phenoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164283896
• PubChem CID: 71755105

理论计算性质

• Acid pKa: 12.0177555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2050474
• LogD (pH = 7.4): 3.2050376
• Log P: 3.2050476
• 摩尔折射率: 116.4386 cm^3
• 极化性: 43.968464 Å^3
• 极化表面积: 96.53 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