N-methyl-5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]furan-3-carboxamide

• ChemBase编号: 657797
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-23(13-17-12-22-25(14-17)19-5-3-2-4-6-19)21(26)18-11-20(28-16-18)15-24-7-9-27-10-8-24/h2-6,11-12,14,16H,7-10,13,15H2,1H3
• InChIKey: DQQKQBHHGQQMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-[(1-phenylpyrazol-4-yl)methyl]furan-3-carboxamide
• 别名: N-methyl-5-(4-morpholinylmethyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5346725
• LogD (pH = 7.4): 1.8584934
• Log P: 1.8646728
• 摩尔折射率: 107.9122 cm^3
• 极化性: 41.074818 Å^3
• 极化表面积: 63.74 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: 0
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6