N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 844594
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H21N3O3/c1-14(17-7-8-19-20(13-17)27-12-11-26-19)24(2)21(25)16-5-3-15(4-6-16)18-9-10-22-23-18/h3-10,13-14H,11-12H2,1-2H3,(H,22,23)
• InChIKey: XUHLTYFTYOROJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.26253
• LogD (pH = 7.4): 3.2626767
• Log P: 3.2626786
• 摩尔折射率: 103.3702 cm^3
• 极化性: 40.33823 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4