N-(furan-3-ylmethyl)-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase编号: 335944
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NCc1cocc1
• InChI: InChI=1S/C15H15N5O2/c1-11-17-18-19-20(11)9-12-2-4-14(5-3-12)15(21)16-8-13-6-7-22-10-13/h2-7,10H,8-9H2,1H3,(H,16,21)
• InChIKey: YAWPVKOXXGPOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• 别名: N-(3-furylmethyl)-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.881727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1392839
• LogD (pH = 7.4): 1.1392845
• Log P: 1.1392845
• 摩尔折射率: 93.689 cm^3
• 极化性: 29.684917 Å^3
• 极化表面积: 85.84 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: 0.8
• LOG S: -2.05
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5