2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide

• ChemBase编号: 828316
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1(c(nnn1)N)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1N)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C13H16N6O2/c14-13-16-17-18-19(13)8-12(20)15-7-11-10-4-2-1-3-9(10)5-6-21-11/h1-4,11H,5-8H2,(H,15,20)(H2,14,16,18)
• InChIKey: BWBDXCKDKSXAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7783165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.120094866
• LogD (pH = 7.4): -0.12009432
• Log P: -0.1200943
• 摩尔折射率: 89.1477 cm^3
• 极化性: 28.33322 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.15
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 4