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

• ChemBase编号: 632870
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c1-12-7-8-14(25-12)10-20-19(24)17-9-15(26-22-17)11-23-13(2)21-16-5-3-4-6-18(16)23/h3-9H,10-11H2,1-2H3,(H,20,24)
• InChIKey: MNDVSEDLYBSECA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.657806 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.143766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4104208
• LogD (pH = 7.4): 2.0384521
• Log P: 2.0597122
• 摩尔折射率: 95.9943 cm^3

Provided by Chembridge

• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.22