2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 729671
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(CN(C(=O)C(Oc2cc3c(OCO3)cc2)C)C(C)C)n(ccn1)C
• Canonical SMILES: CC(N(C(=O)C(Oc1ccc2c(c1)OCO2)C)Cc1nccn1C)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)21(10-17-19-7-8-20(17)4)18(22)13(3)25-14-5-6-15-16(9-14)24-11-23-15/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: VPJSENNAFAUCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 17.192656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2536306
• LogD (pH = 7.4): 1.7845343
• Log P: 1.8021936
• 摩尔折射率: 91.4407 cm^3
• 极化性: 35.767155 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.36
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5