N-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 627915
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N5O3/c21-15(11-3-1-2-6-20-14(11)17-18-19-20)16-8-10-4-5-12-13(7-10)23-9-22-12/h4-5,7,11H,1-3,6,8-9H2,(H,16,21)
• InChIKey: XOBJFXITYQWZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.578016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0910356
• LogD (pH = 7.4): 1.0910356
• Log P: 1.0910356
• 摩尔折射率: 93.4627 cm^3
• 极化性: 30.826645 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.94
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 3