N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 462510
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(CCCOc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OCCCN(C(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H21ClN2O3/c1-23(12-5-13-27-16-10-8-15(22)9-11-16)21(26)18-14-24(2)19-7-4-3-6-17(19)20(18)25/h3-4,6-11,14H,5,12-13H2,1-2H3
• InChIKey: DKISCJCDEMOGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.321565
• LogD (pH = 7.4): 3.321569
• Log P: 3.321569
• 摩尔折射率: 107.1658 cm^3
• 极化性: 40.46236 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.91
• LOG S: -4.49
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6