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

• ChemBase编号: 823081
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)CC
• InChI: InChI=1S/C18H22N4O3/c1-4-13(11-24-3)20-18(23)16-9-14(25-21-16)10-22-12(2)19-15-7-5-6-8-17(15)22/h5-9,13H,4,10-11H2,1-3H3,(H,20,23)
• InChIKey: WKHNTNRKOMTEEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.422034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3182616
• LogD (pH = 7.4): 1.9462962
• Log P: 1.967553
• 摩尔折射率: 93.8274 cm^3
• 极化性: 36.491142 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.93
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5