N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 626518
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• 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/C19H27N5O3/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/h11-13H,4-10H2,1-3H3,(H,21,25)
• InChIKey: OVKILJUKBADBEY-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-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28265557
• LogD (pH = 7.4): -0.2825473
• Log P: -0.28254393
• 摩尔折射率: 105.5692 cm^3
• 极化性: 38.698612 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: 0.26
• LOG S: -3.46
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7