N-methyl-2-(naphthalen-2-yloxy)-N-(quinoxalin-6-ylmethyl)propanamide

• ChemBase编号: 636891
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: C(=O)(N(Cc1cc2nccnc2cc1)C)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: CC(C(=O)N(Cc1ccc2c(c1)nccn2)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H21N3O2/c1-16(28-20-9-8-18-5-3-4-6-19(18)14-20)23(27)26(2)15-17-7-10-21-22(13-17)25-12-11-24-21/h3-14,16H,15H2,1-2H3
• InChIKey: PCJWHONRXSEIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(naphthalen-2-yloxy)-N-(quinoxalin-6-ylmethyl)propanamide
• IUPAC传统名: N-methyl-2-(naphthalen-2-yloxy)-N-(quinoxalin-6-ylmethyl)propanamide
• 别名: N-methyl-2-(2-naphthyloxy)-N-(6-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.280018
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5424492
• LogD (pH = 7.4): 3.5425131
• Log P: 3.542514
• 摩尔折射率: 107.1705 cm^3
• 极化性: 44.31948 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 3.1
• LOG S: -5.66
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5