N-{7-methoxy-4-[2-methoxy-5-(propan-2-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}acetamide

• ChemBase编号: 683410
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c12C(c3cc(ccc3OC)C(C)C)CC(=O)Nc1cc(c(c2)NC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1C1CC(=O)Nc2c1cc(NC(=O)C)c(c2)OC)C(C)C
• InChI: InChI=1S/C22H26N2O4/c1-12(2)14-6-7-20(27-4)17(8-14)15-10-22(26)24-18-11-21(28-5)19(9-16(15)18)23-13(3)25/h6-9,11-12,15H,10H2,1-5H3,(H,23,25)(H,24,26)
• InChIKey: MGHVHCDSTGGREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-methoxy-4-[2-methoxy-5-(propan-2-yl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl}acetamide
• IUPAC传统名: N-[4-(5-isopropyl-2-methoxyphenyl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]acetamide
• 别名: N-[4-(5-isopropyl-2-methoxyphenyl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.5943775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1048188
• LogD (pH = 7.4): 3.1048162
• Log P: 3.1048188
• 摩尔折射率: 110.8097 cm^3
• 极化性: 41.27292 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5