N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 759805
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H23N3O4/c1-25(13-17-11-15-7-3-4-8-19(15)29-17)22(26)18-12-16(23-24-18)14-28-21-10-6-5-9-20(21)27-2/h3-10,12,17H,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: UIPKASACRFYOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0340972
• LogD (pH = 7.4): 3.0332367
• Log P: 3.0341094
• 摩尔折射率: 109.1937 cm^3
• 极化性: 41.524097 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.02
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6