N-[3-(3-ethylphenoxy)propyl]-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 695949
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(CCCOc2cc(ccc2)CC)C)c2nccnc2ccc1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H23N3O2/c1-3-16-7-4-8-17(15-16)26-14-6-13-24(2)21(25)18-9-5-10-19-20(18)23-12-11-22-19/h4-5,7-12,15H,3,6,13-14H2,1-2H3
• InChIKey: NLWPBGDLLMQGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methylquinoxaline-5-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2590666
• LogD (pH = 7.4): 3.2590702
• Log P: 3.2590702
• 摩尔折射率: 101.382 cm^3
• 极化性: 40.152996 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.87
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7