N-(oxolan-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline

• ChemBase编号: 412137
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: n1c([nH]nn1)Oc1ccc(NCC2COCC2)cc1
• Canonical SMILES: C1OCC(C1)CNc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H15N5O2/c1-3-11(19-12-14-16-17-15-12)4-2-10(1)13-7-9-5-6-18-8-9/h1-4,9,13H,5-8H2,(H,14,15,16,17)
• InChIKey: VOBYTBLTQAMIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• IUPAC传统名: N-(oxolan-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• 别名: (tetrahydro-3-furanylmethyl)[4-(1H-tetrazol-5-yloxy)phenyl]amine

理论计算性质

JChem

• Acid pKa: 1.549262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39526638
• LogD (pH = 7.4): -0.69695884
• Log P: -0.17790072
• 摩尔折射率: 72.8202 cm^3
• 极化性: 26.089128 Å^3
• 极化表面积: 84.95 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: 2
• Log P: 0.32
• LOG S: -2.69
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5