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

• ChemBase编号: 226325
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c1-11-17(23)20(10-15(21)18-9-12-5-4-8-24-12)14-7-3-2-6-13(14)16(22)19-11/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,22)/t11-/m0/s1
• InChIKey: ULCSOIYVNONDGK-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282235
• PubChem CID: 71692272

理论计算性质

• Acid pKa: 12.794454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09886832
• LogD (pH = 7.4): 0.09886684
• Log P: 0.0988684
• 摩尔折射率: 85.7538 cm^3
• 极化性: 32.411407 Å^3
• 极化表面积: 91.65 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