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

• ChemBase编号: 785560
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(n(nnn1)CCC(=O)NC1CC(=O)Nc2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H23N7O3/c26-17(20-15-11-18(27)19-14-4-2-1-3-13(14)15)5-6-25-16(21-22-23-25)12-24-7-9-28-10-8-24/h1-4,15H,5-12H2,(H,19,27)(H,20,26)
• InChIKey: PPNSTCWAIYORRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338159
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8108465
• LogD (pH = 7.4): -0.759894
• Log P: -0.75920373
• 摩尔折射率: 115.2678 cm^3
• 极化性: 38.48716 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.36
• LOG S: -3.01
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6