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

• ChemBase编号: 458517
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(Cc2occc2)CCCC)cc1
• Canonical SMILES: CCCCN(C(=O)c1ccc(cc1)Cn1nnnc1C)Cc1ccco1
• InChI: InChI=1S/C19H23N5O2/c1-3-4-11-23(14-18-6-5-12-26-18)19(25)17-9-7-16(8-10-17)13-24-15(2)20-21-22-24/h5-10,12H,3-4,11,13-14H2,1-2H3
• InChIKey: PFUWMMACKPDAMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6068602
• LogD (pH = 7.4): 2.6068606
• Log P: 2.6068606
• 摩尔折射率: 112.3368 cm^3
• 极化性: 37.021507 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8