N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 636337
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1onc(c1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C22H21ClN4O2/c1-14(15-6-4-3-5-7-15)10-17-12-20(29-26-17)22(28)27(2)13-21-24-18-9-8-16(23)11-19(18)25-21/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,25)
• InChIKey: HVQKCSMMQBALHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.367844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8610935
• LogD (pH = 7.4): 3.939872
• Log P: 3.941025
• 摩尔折射率: 112.3672 cm^3
• 极化性: 43.57254 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.35
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6