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

• ChemBase编号: 735667
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1n[nH]c(n1)c1cc(CN(CC2OCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nnn[nH]1)CC1CCCO1
• InChI: InChI=1S/C14H19N5O/c1-19(10-13-6-3-7-20-13)9-11-4-2-5-12(8-11)14-15-17-18-16-14/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,15,16,17,18)
• InChIKey: PUUISQOEIFROKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2410703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41950288
• LogD (pH = 7.4): -0.36491087
• Log P: -0.40326816
• 摩尔折射率: 90.2176 cm^3
• 极化性: 30.038107 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.48
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5