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

• ChemBase编号: 712812
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1oc(cc1)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1ccc(o1)C
• InChI: InChI=1S/C13H17N5O2/c1-9-5-6-10(20-9)8-14-13(19)11-4-2-3-7-18-12(11)15-16-17-18/h5-6,11H,2-4,7-8H2,1H3,(H,14,19)
• InChIKey: RJKJKXWZRYKLIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7276101
• LogD (pH = 7.4): 0.72760916
• Log P: 0.7276102
• 摩尔折射率: 85.2364 cm^3
• 极化性: 26.988945 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.44
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3