N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 517152
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(n(cnc1)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cncn1C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H15N3O3/c1-17-9-15-7-11(17)14(18)16-6-10-8-19-12-4-2-3-5-13(12)20-10/h2-5,7,9-10H,6,8H2,1H3,(H,16,18)
• InChIKey: JCDLNSGQUDXWQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-methylimidazole-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33305332
• LogD (pH = 7.4): 0.44555828
• Log P: 0.4473898
• 摩尔折射率: 72.4787 cm^3
• 极化性: 27.52837 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.62
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3