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

• ChemBase编号: 224418
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H17N3O5/c1-27-19(26)11-6-8-12(9-7-11)20-16(23)10-15-18(25)21-14-5-3-2-4-13(14)17(24)22-15/h2-9,15H,10H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t15-/m0/s1
• InChIKey: UHNVMXRISXZBOO-HNNXBMFYSA-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}benzoate
• IUPAC传统名: methyl 4-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}benzoate

登记号

• PubChem SID: 164280328
• PubChem CID: 51052367

理论计算性质

• Acid pKa: 11.99819
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0013325
• LogD (pH = 7.4): 2.0013223
• Log P: 2.0013328
• 摩尔折射率: 99.1689 cm^3
• 极化性: 36.278996 Å^3
• 极化表面积: 113.6 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