8-methoxy-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 557596
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(ncc(c1)CNC1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-24-19-9-5-6-16-10-17(14-25-20(16)19)21-11-15-12-22-23(13-15)18-7-3-2-4-8-18/h2-9,12-13,17,21H,10-11,14H2,1H3
• InChIKey: IRAKVNUBHAJDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30744106
• LogD (pH = 7.4): 1.9287375
• Log P: 3.203447
• 摩尔折射率: 97.6629 cm^3
• 极化性: 38.291267 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.12
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4