N-methyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine

• ChemBase编号: 464822
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(C1CCOC1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C1COCC1)C
• InChI: InChI=1S/C18H25N3O4/c1-21(14-5-6-25-11-14)10-13-9-19-20-17(13)12-7-15(22-2)18(24-4)16(8-12)23-3/h7-9,14H,5-6,10-11H2,1-4H3,(H,19,20)
• InChIKey: HLXGNMHLRYLXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine
• IUPAC传统名: N-methyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}oxolan-3-amine
• 别名: N-methyl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-furanamine

理论计算性质

JChem

• Acid pKa: 14.443792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1862891
• LogD (pH = 7.4): 0.56681037
• Log P: 1.6801149
• 摩尔折射率: 96.052 cm^3
• 极化性: 38.17355 Å^3
• 极化表面积: 68.84 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: 1
• Log P: 1.2
• LOG S: -1.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4