[(8-methoxy-2H-chromen-3-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 518130
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c(c(cn1)C(NCC1=Cc2c(OC1)c(OC)ccc2)C)C)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-16(21-14-25-26(17(21)2)20-9-5-4-6-10-20)24-13-18-12-19-8-7-11-22(27-3)23(19)28-15-18/h4-12,14,16,24H,13,15H2,1-3H3
• InChIKey: JMBAPBBRXJVDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0142368
• LogD (pH = 7.4): 2.718519
• Log P: 3.733763
• 摩尔折射率: 112.8892 cm^3
• 极化性: 43.66344 Å^3
• 极化表面积: 48.31 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: 1
• Log P: 3.98
• LOG S: -5.03
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5