(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 863084
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(c[nH]n1)CNCC1c2c(CCO1)cccc2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H25N3O/c1-15-7-8-18(11-16(15)2)22-19(13-24-25-22)12-23-14-21-20-6-4-3-5-17(20)9-10-26-21/h3-8,11,13,21,23H,9-10,12,14H2,1-2H3,(H,24,25)
• InChIKey: XIUSHVSKSCLZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: (3,4-dihydro-1H-isochromen-1-ylmethyl){[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.51045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6042688
• LogD (pH = 7.4): 3.0236998
• Log P: 4.67285
• 摩尔折射率: 106.4759 cm^3
• 极化性: 41.886105 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.17
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5