2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

• ChemBase编号: 651306
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H25N7O2/c27-18-11-16(14-7-3-4-8-15(14)20-18)21-19(28)13-26-17(22-23-24-26)12-25-9-5-1-2-6-10-25/h3-4,7-8,16H,1-2,5-6,9-13H2,(H,20,27)(H,21,28)
• InChIKey: BSXQUKLWSNLMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
• 别名: 2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.001789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6961405
• LogD (pH = 7.4): 0.44017807
• Log P: 0.51721877
• 摩尔折射率: 118.2369 cm^3
• 极化性: 39.59275 Å^3
• 极化表面积: 105.04 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: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.34
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5