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

• ChemBase编号: 217998
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(nnc2c(c1=O)cccc2)C(C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CC(C(n1nnc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-14(2)20(27-22(29)17-8-4-6-10-19(17)25-26-27)21(28)23-12-11-15-13-24-18-9-5-3-7-16(15)18/h3-10,13-14,20,24H,11-12H2,1-2H3,(H,23,28)
• InChIKey: ZDNBSOUWFJZXPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273908
• PubChem CID: 16407984

理论计算性质

• Acid pKa: 15.003822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.475533
• LogD (pH = 7.4): 4.475533
• Log P: 4.475533
• 摩尔折射率: 114.8249 cm^3
• 极化性: 42.989952 Å^3
• 极化表面积: 89.92 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