N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 656936
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(C(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C17H21N3O4/c1-3-13(20-6-4-5-19-20)17(21)18-11-12-9-15-16(10-14(12)22-2)24-8-7-23-15/h4-6,9-10,13H,3,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: FQCJQNPPTJSFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.488079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4669391
• LogD (pH = 7.4): 1.4670423
• Log P: 1.4670436
• 摩尔折射率: 98.816 cm^3
• 极化性: 34.005306 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 6