N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 331899
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2ccccc2oc1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H21NO4/c1-15-7-9-16(10-8-15)14-22(11-12-25-2)20(23)18-13-17-5-3-4-6-19(17)26-21(18)24/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: KLLSFTGDSIBCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-2-oxochromene-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2019312
• LogD (pH = 7.4): 3.2019312
• Log P: 3.2019312
• 摩尔折射率: 99.9358 cm^3
• 极化性: 38.16053 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6