N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase编号: 222123
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H19ClN4O3/c22-13-5-6-16-15(9-13)12(11-24-16)7-8-23-19(27)10-18-21(29)25-17-4-2-1-3-14(17)20(28)26-18/h1-6,9,11,18,24H,7-8,10H2,(H,23,27)(H,25,29)(H,26,28)/t18-/m0/s1
• InChIKey: VEBYRKWEOYACFG-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278033
• PubChem CID: 39377677

理论计算性质

• Acid pKa: 12.017491
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6962283
• LogD (pH = 7.4): 2.6962185
• Log P: 2.6962283
• 摩尔折射率: 110.8441 cm^3
• 极化性: 42.558025 Å^3
• 极化表面积: 103.09 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