N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 480709
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H17N3O3/c1-12-5-4-7-14-19(12)23-18(22-14)9-10-21-20(25)17-11-15(24)13-6-2-3-8-16(13)26-17/h2-8,11H,9-10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: YFXLEDIWZAEMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxochromene-2-carboxamide
• 别名: N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.306379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1667101
• LogD (pH = 7.4): 2.5401156
• Log P: 2.5481725
• 摩尔折射率: 97.903 cm^3
• 极化性: 38.013268 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.49
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4