N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)quinoxaline-5-carboxamide

• ChemBase编号: 414061
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CC2OCCC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H23N3O2/c1-16-6-2-3-7-17(16)14-25(15-18-8-5-13-27-18)22(26)19-9-4-10-20-21(19)24-12-11-23-20/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3
• InChIKey: LQCXZSDPNJQIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)quinoxaline-5-carboxamide
• 别名: N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2535508
• LogD (pH = 7.4): 3.2535543
• Log P: 3.2535543
• 摩尔折射率: 104.2307 cm^3
• 极化性: 41.276123 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: 1.05
• LOG S: -2.73
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5