N-[3-(cyclopentyloxy)propyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 670364
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCCOC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCCCOC1CCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(18-10-3-11-24-16-4-1-2-5-16)15-8-6-14(7-9-15)12-22-13-19-20-21-22/h6-9,13,16H,1-5,10-12H2,(H,18,23)
• InChIKey: ZASVXCGKIFGVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[3-(cyclopentyloxy)propyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.03052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.519187
• LogD (pH = 7.4): 1.5191872
• Log P: 1.5191873
• 摩尔折射率: 104.4444 cm^3
• 极化性: 34.300976 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 1.72
• LOG S: -3.07
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8