3-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 658386
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H21N3O4/c1-27-15-7-6-14-8-13(12-28-20(14)9-15)11-22-21(26)18-10-17(23-24-18)16-4-2-3-5-19(16)25/h2-7,9-10,13,25H,8,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: AKYKCGDFFNIHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 40.956066 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.816514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6318297
• LogD (pH = 7.4): 2.6158721
• Log P: 2.6320462
• 摩尔折射率: 105.2783 cm^3

Provided by Chembridge

• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.62