N-methyl-2-(oxan-2-ylmethoxy)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 590473
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nccc1)c1ccc(CN(C(=O)COCC2OCCCC2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)COCC1CCCCO1
• InChI: InChI=1S/C19H25N3O3/c1-21(19(23)15-24-14-18-5-2-3-12-25-18)13-16-6-8-17(9-7-16)22-11-4-10-20-22/h4,6-11,18H,2-3,5,12-15H2,1H3
• InChIKey: KZZGNFZQZHVEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxan-2-ylmethoxy)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(oxan-2-ylmethoxy)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.807043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9163344
• LogD (pH = 7.4): 1.9163909
• Log P: 1.9163916
• 摩尔折射率: 96.5427 cm^3
• 极化性: 37.679737 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7