N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 755578
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H21N3O3/c1-11-4-5-12(2)18(13(11)3)25-10-17(23)20-9-14-6-7-15-16(8-14)22-19(24)21-15/h4-8H,9-10H2,1-3H3,(H,20,23)(H2,21,22,24)
• InChIKey: FESMZPWGDFVLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.689227
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.147192
• LogD (pH = 7.4): 3.14719
• Log P: 3.1471922
• 摩尔折射率: 98.9977 cm^3
• 极化性: 36.061424 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.35
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 5