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

• ChemBase编号: 222408
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)13-7-9-14(10-8-13)21-18(24)11-17-20(26)22-16-6-4-3-5-15(16)19(25)23-17/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: KQHIUSZHOQSVST-KRWDZBQOSA-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-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4-isopropylphenyl)acetamide

登记号

• PubChem SID: 164278318
• PubChem CID: 39378065

理论计算性质

• Acid pKa: 12.016408
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2428648
• LogD (pH = 7.4): 3.242855
• Log P: 3.2428648
• 摩尔折射率: 101.3344 cm^3
• 极化性: 37.239662 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 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