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

• ChemBase编号: 222345
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCc1occc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1ccco1
• InChI: InChI=1S/C16H15N3O4/c20-14(17-9-10-4-3-7-23-10)8-13-16(22)18-12-6-2-1-5-11(12)15(21)19-13/h1-7,13H,8-9H2,(H,17,20)(H,18,22)(H,19,21)/t13-/m0/s1
• InChIKey: QTMYCWVOYOWSLC-ZDUSSCGKSA-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-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164278255
• PubChem CID: 39377974

理论计算性质

• Acid pKa: 11.993789
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.76500696
• LogD (pH = 7.4): 0.76499665
• Log P: 0.76500714
• 摩尔折射率: 82.5887 cm^3
• 极化性: 30.583544 Å^3
• 极化表面积: 100.44 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