N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 833907
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: n1[nH]c(cc1CNC(=O)c1cc2cc(oc2cc1)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C16H17N3O3/c1-10-5-12-6-11(3-4-15(12)22-10)16(20)17-8-13-7-14(9-21-2)19-18-13/h3-7H,8-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: KGCKDBFSKRESEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3121152
• LogD (pH = 7.4): 1.3121356
• Log P: 1.3121538
• 摩尔折射率: 83.2463 cm^3
• 极化性: 31.914682 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.02
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4