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

• ChemBase编号: 227812
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H23N3O4/c1-18(2)10-11(7-8-25-18)19-15(22)9-14-17(24)20-13-6-4-3-5-12(13)16(23)21-14/h3-6,11,14H,7-10H2,1-2H3,(H,19,22)(H,20,24)(H,21,23)/t11?,14-/m1/s1
• InChIKey: PKEXSHISRBTSKO-SBXXRYSUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283722
• PubChem CID: 71754931

理论计算性质

• Acid pKa: 12.017973
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6386249
• LogD (pH = 7.4): 0.6386152
• Log P: 0.63862514
• 摩尔折射率: 93.1177 cm^3
• 极化性: 35.114197 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 3
• 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