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

• ChemBase编号: 838700
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)9-10-22(4)19(24)17-11-15(25-21-17)12-23-14(3)20-16-7-5-6-8-18(16)23/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: UUMYXLUPDFDKBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.260734
• LogD (pH = 7.4): 2.888772
• Log P: 2.9100254
• 摩尔折射率: 97.16 cm^3
• 极化性: 37.63185 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.34
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5