N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 424514
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(nc(cc1C)C)c1cc(CNC2Cc3c(OC2)c(OC)ccc3)ccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H25N3O2/c1-15-10-16(2)25(24-15)20-8-4-6-17(11-20)13-23-19-12-18-7-5-9-21(26-3)22(18)27-14-19/h4-11,19,23H,12-14H2,1-3H3
• InChIKey: NVVBCGFLTQYGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-8-methoxy-3-chromanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.384048
• LogD (pH = 7.4): 1.5876724
• Log P: 3.5343785
• 摩尔折射率: 107.4041 cm^3
• 极化性: 41.81855 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: 4.15
• LOG S: -5.0
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4