(but-2-yn-1-yl)({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine

• ChemBase编号: 497625
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)Cc1ccco1
• InChI: InChI=1S/C22H23N3O3/c1-3-4-9-25(16-19-6-5-10-26-19)15-18-14-24(2)23-22(18)17-7-8-20-21(13-17)28-12-11-27-20/h5-8,10,13-14H,9,11-12,15-16H2,1-2H3
• InChIKey: IIZWWFIRRQOQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (but-2-yn-1-yl)({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC传统名: but-2-yn-1-yl({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl})(furan-2-ylmethyl)amine
• 别名: 2-butyn-1-yl{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-furylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0887022
• LogD (pH = 7.4): 3.545854
• Log P: 3.7379436
• 摩尔折射率: 119.3102 cm^3
• 极化性: 42.082535 Å^3
• 极化表面积: 52.66 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: 0
• Log P: 3.91
• LOG S: -3.64
• 极化表面积: 52.66 Å^2
• 可自由旋转的化学键: 7