6-methoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 344350
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C18H21N3O4/c1-11-13-6-5-12(24-4)9-16(13)25-17(11)18(22)20-14(10-23-3)15-7-8-19-21(15)2/h5-9,14H,10H2,1-4H3,(H,20,22)
• InChIKey: LDZVZSANMQMNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.158932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.567462
• LogD (pH = 7.4): 1.5675614
• Log P: 1.5675627
• 摩尔折射率: 104.3633 cm^3
• 极化性: 36.214184 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.01
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6