N-methyl-5-phenoxy-N-(1H-pyrazol-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 615226
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(C(=O)N(Cc2n[nH]cc2)C)oc(cc1)Oc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Oc1ccccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C16H15N3O3/c1-19(11-12-9-10-17-18-12)16(20)14-7-8-15(22-14)21-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: FNTPAPZHQUCHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenoxy-N-(1H-pyrazol-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-phenoxy-N-(1H-pyrazol-3-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-5-phenoxy-N-(1H-pyrazol-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.185392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.031134
• LogD (pH = 7.4): 2.0311913
• Log P: 2.031192
• 摩尔折射率: 80.5926 cm^3
• 极化性: 30.468359 Å^3
• 极化表面积: 71.36 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: 1
• Log P: 2.57
• LOG S: -3.56
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5