N-[2-(1H-indol-3-yl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

• ChemBase编号: 217781
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(22-12-11-15-14-23-18-8-3-1-6-16(15)18)10-5-13-26-21(28)17-7-2-4-9-19(17)24-25-26/h1-4,6-9,14,23H,5,10-13H2,(H,22,27)
• InChIKey: WYMMVGJCIURPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

登记号

• PubChem SID: 164273691
• PubChem CID: 16407776

理论计算性质

• Acid pKa: 15.29587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.544947
• LogD (pH = 7.4): 3.5449474
• Log P: 3.5449474
• 摩尔折射率: 110.7898 cm^3
• 极化性: 41.147717 Å^3
• 极化表面积: 89.92 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: Derivatives & analogs of Natural Compounds