(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanamide

• ChemBase编号: 226089
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1(nnc2c(c1=O)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](n1nnc3c(c1=O)cccc3)C)c[nH]2
• InChI: InChI=1S/C21H21N5O3/c1-13(26-21(28)16-5-3-4-6-19(16)24-25-26)20(27)22-10-9-14-12-23-18-8-7-15(29-2)11-17(14)18/h3-8,11-13,23H,9-10H2,1-2H3,(H,22,27)/t13-/m0/s1
• InChIKey: MLYPCNFKUIWAHJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanamide
• IUPAC传统名: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

登记号

• PubChem SID: 164281999
• PubChem CID: 71692068

理论计算性质

• Acid pKa: 14.859196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4303663
• LogD (pH = 7.4): 3.4303663
• Log P: 3.4303663
• 摩尔折射率: 112.2925 cm^3
• 极化性: 41.82593 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 6
• 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