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

• ChemBase编号: 772366
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: O1c2c(CC(NCc3cc(Cn4nccc4)c(cc3)OC)C1)cccc2OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C22H25N3O3/c1-26-20-8-7-16(11-18(20)14-25-10-4-9-24-25)13-23-19-12-17-5-3-6-21(27-2)22(17)28-15-19/h3-11,19,23H,12-15H2,1-2H3
• InChIKey: DHMYPCPDDNFFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.016929759
• LogD (pH = 7.4): 1.3804511
• Log P: 3.1122904
• 摩尔折射率: 119.2804 cm^3
• 极化性: 41.879642 Å^3
• 极化表面积: 57.54 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: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.07
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5