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

• ChemBase编号: 725679
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1(nnnc1C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H17N5O2/c1-10-16-17-18-19(10)8-14(20)15-7-11-6-12-4-2-3-5-13(12)21-9-11/h2-5,11H,6-9H2,1H3,(H,15,20)
• InChIKey: YBNVOFAGGNDQIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.15895292
• 摩尔折射率: 89.2508 cm^3
• 极化性: 28.998253 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.843672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15895241
• LogD (pH = 7.4): 0.1589529

Provided by Chembridge

• Log P: 0.35
• LOG S: -2.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1