N-[(4-phenyloxan-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 455233
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(C(C(=O)NCC2(c3ccccc3)CCOCC2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-17(22-12-6-11-21-22)18(23)20-15-19(9-13-24-14-10-19)16-7-4-3-5-8-16/h3-8,11-12,17H,2,9-10,13-15H2,1H3,(H,20,23)
• InChIKey: MPSOEQZRMCFZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 56.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.30632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3205965
• LogD (pH = 7.4): 2.3206997
• Log P: 2.320701
• 摩尔折射率: 104.5694 cm^3
• 极化性: 36.314537 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6