N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 472018
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1ccccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-3-26-12-11-23-18-10-9-16(13-17(18)21-20(23)25)19(24)22(2)14-15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: XZZZCKSXTAJLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5227067
• LogD (pH = 7.4): 2.5227048
• Log P: 2.5227067
• 摩尔折射率: 102.3872 cm^3
• 极化性: 37.926723 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7