N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 367610
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-8-9-18-15(12-14)20(27)16(13-25(18)2)21(28)22-10-5-11-26-19-7-4-3-6-17(19)23-24-26/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,28)
• InChIKey: FITUWBYRXJNVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1,6-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.155427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.616637
• LogD (pH = 7.4): 2.6166532
• Log P: 2.6166532
• 摩尔折射率: 119.2584 cm^3
• 极化性: 41.28331 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5