{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 758260
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(cc([nH]1)COC)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-21(12-16-10-17(13-22-2)20-19-16)11-14-7-8-23-18-6-4-3-5-15(18)9-14/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,19,20)
• InChIKey: LSFVNBQBPOULCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: {[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: 1-[5-(methoxymethyl)-1H-pyrazol-3-yl]-N-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.781707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24737954
• LogD (pH = 7.4): 1.5230525
• Log P: 2.287548
• 摩尔折射率: 92.3823 cm^3
• 极化性: 35.386417 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.7
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6