methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 708423
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2oc(cc2)C2OCCCC2)C)ccc1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-24(12-14-5-4-6-15(11-14)19-20-22-23-21-19)13-16-8-9-18(26-16)17-7-2-3-10-25-17/h4-6,8-9,11,17H,2-3,7,10,12-13H2,1H3,(H,20,21,22,23)
• InChIKey: FMJTVEYGNFRMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.243803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66171306
• LogD (pH = 7.4): 0.8013426
• Log P: 0.6817351
• 摩尔折射率: 112.2232 cm^3
• 极化性: 38.33214 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6