2-[2-chloro-4-(7-methoxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy]acetamide

• ChemBase编号: 710980
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: c12c(C(c3cc(c(OCC(=O)N)cc3)Cl)CC(=O)N1)cc(c(c2)OC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1C)c1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C19H19ClN2O4/c1-10-5-13-12(7-19(24)22-15(13)8-17(10)25-2)11-3-4-16(14(20)6-11)26-9-18(21)23/h3-6,8,12H,7,9H2,1-2H3,(H2,21,23)(H,22,24)
• InChIKey: VEHOLFNXGOUBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-(7-methoxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-(7-methoxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)phenoxy]acetamide
• 别名: 2-[2-chloro-4-(7-methoxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.652243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4106061
• LogD (pH = 7.4): 2.410606
• Log P: 2.4106061
• 摩尔折射率: 99.5087 cm^3
• 极化性: 37.691265 Å^3
• 极化表面积: 90.65 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: 2.46
• LOG S: -4.04
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 5