N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 820026
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(C(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-15(21-9-5-8-20-21)17(22)19-12-13-6-7-16-14(10-13)11-18(2,3)23-16/h5-10,15H,4,11-12H2,1-3H3,(H,19,22)
• InChIKey: KYNNVHXVYZITNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.97541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6908467
• LogD (pH = 7.4): 2.69095
• Log P: 2.6909513
• 摩尔折射率: 100.2252 cm^3
• 极化性: 34.375957 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.84
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5