N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 730989
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-27-18-9-5-6-15-10-14(13-28-20(15)18)12-22-21(26)17-11-19(25)24(23-17)16-7-3-2-4-8-16/h2-9,11,14,23H,10,12-13H2,1H3,(H,22,26)
• InChIKey: IAEVDQWCOIGELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0561695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2392029
• LogD (pH = 7.4): 0.5552677
• Log P: 1.7499535
• 摩尔折射率: 115.2753 cm^3
• 极化性: 39.702965 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.11
• LOG S: -3.77
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5