N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 333710
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(NC(=O)c2cc3c(OCO3)cc2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H19N3O3/c1-10(2)14(15-17-6-7-19(15)3)18-16(20)11-4-5-12-13(8-11)22-9-21-12/h4-8,10,14H,9H2,1-3H3,(H,18,20)
• InChIKey: NPJJBEHJBSJUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.446116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5231934
• LogD (pH = 7.4): 2.015024
• Log P: 2.0299008
• 摩尔折射率: 81.0806 cm^3
• 极化性: 31.1818 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.5
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4