6-methoxy-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 864873
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n12c(nnc1CCCCC2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N5O3/c1-27-12-6-7-15-13(9-12)14(10-18(25)21-15)19(26)20-11-17-23-22-16-5-3-2-4-8-24(16)17/h6-7,9,14H,2-5,8,10-11H2,1H3,(H,20,26)(H,21,25)
• InChIKey: FJOWJJJIEHLJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.881228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17964153
• LogD (pH = 7.4): 0.18001842
• Log P: 0.18002453
• 摩尔折射率: 102.1532 cm^3
• 极化性: 37.625046 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4