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

• ChemBase编号: 217634
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(nnc2c(c1=O)cccc2)C(C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(n1nnc3c(c1=O)cccc3)C(C)C)c[nH]2
• InChI: InChI=1S/C23H25N5O3/c1-14(2)21(28-23(30)17-6-4-5-7-20(17)26-27-28)22(29)24-11-10-15-13-25-19-9-8-16(31-3)12-18(15)19/h4-9,12-14,21,25H,10-11H2,1-3H3,(H,24,29)
• InChIKey: YDRNQVRUUPFOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273544
• PubChem CID: 16407632

理论计算性质

• Acid pKa: 14.911413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3178616
• LogD (pH = 7.4): 4.3178616
• Log P: 4.3178616
• 摩尔折射率: 121.2881 cm^3
• 极化性: 45.506737 Å^3
• 极化表面积: 99.15 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