N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 732462
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N(C2CCOCC2)C)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C1CCOCC1
• InChI: InChI=1S/C19H22N4O3/c1-13-20-16-5-3-4-6-18(16)23(13)12-15-11-17(21-26-15)19(24)22(2)14-7-9-25-10-8-14/h3-6,11,14H,7-10,12H2,1-2H3
• InChIKey: WYIJPGODCMUSAC-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-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydro-2H-pyran-4-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61100197
• LogD (pH = 7.4): 1.2390401
• Log P: 1.2602932
• 摩尔折射率: 97.2133 cm^3
• 极化性: 37.605816 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.12
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4