1-(2-ethoxyethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 737337
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1ncccc1C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-4-27-11-10-24-18-8-7-15(12-16(18)22-20(24)26)19(25)23(3)13-17-14(2)6-5-9-21-17/h5-9,12H,4,10-11,13H2,1-3H3,(H,22,26)
• InChIKey: VFGBBOPORTVBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.7493 cm^3
• 极化性: 38.805855 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.744517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8428826
• LogD (pH = 7.4): 1.899155
• Log P: 1.8999276

Provided by Chembridge

• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.48