N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 561889
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCCOCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(c2c1cccc2)C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-23-18-5-3-2-4-16(18)17(12-19(23)24)20(25)22-10-11-26-13-14-6-8-15(21)9-7-14/h2-9,17H,10-13H2,1H3,(H,22,25)
• InChIKey: NXEVTRZRFFXGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3017051
• LogD (pH = 7.4): 2.3017051
• Log P: 2.3017051
• 摩尔折射率: 100.7215 cm^3
• 极化性: 38.890427 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6