N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 514339
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C19H23N5O3/c1-13(17-22-20-12-24(17)9-6-10-27-3)21-18(25)15-11-14-7-4-5-8-16(14)23(2)19(15)26/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: XIOJGSNIIPJTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.453699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01078415
• LogD (pH = 7.4): -0.010677429
• Log P: -0.010672624
• 摩尔折射率: 103.5984 cm^3
• 极化性: 38.25967 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.25
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7