N-(2-methylpropyl)-2-oxo-N-(3-phenylprop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 520241
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N(CC(C)C)CC#Cc1ccccc1)c2
• Canonical SMILES: CC(CN(C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-15(2)14-24(12-6-9-16-7-4-3-5-8-16)20(25)17-10-11-18-19(13-17)23-21(26)22-18/h3-5,7-8,10-11,13,15H,12,14H2,1-2H3,(H2,22,23,26)
• InChIKey: NEAFDOCEADIVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-oxo-N-(3-phenylprop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-isobutyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.509885
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8860219
• LogD (pH = 7.4): 3.8860188
• Log P: 3.886022
• 摩尔折射率: 102.8553 cm^3
• 极化性: 37.967323 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6