1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 770462
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1nc(cn1Cc1cc2c(OCCC2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H19N3O2/c1-2-13-8-12(3-4-16(13)21-6-1)9-19-10-15(17-18-19)14-5-7-20-11-14/h3-4,8,10,14H,1-2,5-7,9,11H2
• InChIKey: WVUVMYFIMUFZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3352005
• LogD (pH = 7.4): 2.335204
• Log P: 2.335204
• 摩尔折射率: 90.892 cm^3
• 极化性: 30.266579 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.76
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3