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

• ChemBase编号: 636575
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2occc2)C(C(C)C)C)cc1
• Canonical SMILES: CC(C(N(Cc1ccco1)Cc1ccc(cc1)c1n[nH]nn1)C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)14(3)23(12-17-5-4-10-24-17)11-15-6-8-16(9-7-15)18-19-21-22-20-18/h4-10,13-14H,11-12H2,1-3H3,(H,19,20,21,22)
• InChIKey: CCBLHORCPAYQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(3-methylbutan-2-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)(3-methylbutan-2-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl)[4-(2H-tetrazol-5-yl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 8.125566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.145067
• LogD (pH = 7.4): 2.8013036
• Log P: 3.163539
• 摩尔折射率: 107.1294 cm^3
• 极化性: 36.527927 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.14
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7