N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 849209
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: C1(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)Oc2c(OC1)cccc2
• Canonical SMILES: CN(C(=O)C1COc2c(O1)cccc2)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H17N3O3S/c1-21(10-12-9-13(20-19-12)17-7-4-8-25-17)18(22)16-11-23-14-5-2-3-6-15(14)24-16/h2-9,16H,10-11H2,1H3,(H,19,20)
• InChIKey: GPVQASMSNIVMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.375799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5755818
• LogD (pH = 7.4): 2.5756044
• Log P: 2.5756094
• 摩尔折射率: 94.2925 cm^3
• 极化性: 37.389797 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: 2.19
• LOG S: -3.66
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4