N-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 610776
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-15-10-16(2)19(20(11-15)24-9-5-8-23-24)13-22-18-12-17-6-3-4-7-21(17)25-14-18/h3-11,18,22H,12-14H2,1-2H3
• InChIKey: QIMYIKFBUBGZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2309724
• LogD (pH = 7.4): 2.401809
• Log P: 4.387961
• 摩尔折射率: 101.2821 cm^3
• 极化性: 39.328606 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.62
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4