N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 349925
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H19N3O4/c1-10-12(16(21)18-17-10)7-15(20)19(2)8-11-9-22-13-5-3-4-6-14(13)23-11/h3-6,11H,7-9H2,1-2H3,(H2,17,18,21)
• InChIKey: XDBHGOAJSGHZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9184794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07140428
• LogD (pH = 7.4): -0.17702165
• Log P: -0.06984938
• 摩尔折射率: 94.4164 cm^3
• 极化性: 32.005722 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.7
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 4