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

• ChemBase编号: 226517
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1occc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c21-15(18-8-7-11-4-3-9-24-11)10-14-17(23)19-13-6-2-1-5-12(13)16(22)20-14/h1-6,9,14H,7-8,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m1/s1
• InChIKey: PQLPHXUUNBUVKA-CQSZACIVSA-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-[2-(furan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164282427
• PubChem CID: 71753682

理论计算性质

• Acid pKa: 12.017622
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.82496667
• LogD (pH = 7.4): 0.8249569
• Log P: 0.82496685
• 摩尔折射率: 87.4541 cm^3
• 极化性: 32.41401 Å^3
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 5
• 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