methyl 4-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}butanoate

• ChemBase编号: 222458
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H19N3O5/c1-24-14(21)7-4-8-17-13(20)9-12-16(23)18-11-6-3-2-5-10(11)15(22)19-12/h2-3,5-6,12H,4,7-9H2,1H3,(H,17,20)(H,18,23)(H,19,22)/t12-/m0/s1
• InChIKey: NZMBXSLIECNCTR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}butanoate
• IUPAC传统名: methyl 4-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}butanoate

登记号

• PubChem SID: 164278368
• PubChem CID: 39378112

理论计算性质

• Acid pKa: 12.017934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12983847
• LogD (pH = 7.4): 0.1298287
• Log P: 0.12983866
• 摩尔折射率: 85.8933 cm^3
• 极化性: 32.295555 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds