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

• ChemBase编号: 703235
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H20N6O2/c1-12-9-20-18(21-12)11-24(3)19(26)16-8-14(27-23-16)10-25-13(2)22-15-6-4-5-7-17(15)25/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: CHUPNNFIVMGSCJ-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-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16793701
• LogD (pH = 7.4): 1.0691899
• Log P: 1.1096469
• 摩尔折射率: 100.2237 cm^3
• 极化性: 38.448196 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.43
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5