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

• ChemBase编号: 222606
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-18(21-14-9-12-5-1-2-6-13(12)10-14)11-17-20(26)22-16-8-4-3-7-15(16)19(25)23-17/h1-8,14,17H,9-11H2,(H,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
• InChIKey: AELQTXQWAZSXIT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278516
• PubChem CID: 39378284

理论计算性质

• Acid pKa: 12.017942
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0930772
• LogD (pH = 7.4): 2.0930674
• Log P: 2.0930772
• 摩尔折射率: 97.9326 cm^3
• 极化性: 36.602222 Å^3
• 极化表面积: 87.3 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