N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 791641
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(c2oc(cc2)C)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)c1ccc(o1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-15-7-8-19(26-15)17-5-4-6-18(11-17)20(24)23(9-10-25-3)14-16-12-21-22(2)13-16/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: MUKNGWHNCFKGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(5-methylfuran-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: N-(2-methoxyethyl)-3-(5-methyl-2-furyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2835488
• LogD (pH = 7.4): 2.2836282
• Log P: 2.2836292
• 摩尔折射率: 112.1661 cm^3
• 极化性: 38.95484 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7