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

• ChemBase编号: 342721
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1nc(cn1Cc1cc2c(OCCC2)cc1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H21N3O/c1-2-5-15(6-3-1)17-13-21(20-19-17)12-14-8-9-18-16(11-14)7-4-10-22-18/h1-2,8-9,11,13,15H,3-7,10,12H2
• InChIKey: XOIXLVNRBZOCPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.954436
• LogD (pH = 7.4): 3.9544396
• Log P: 3.9544399
• 摩尔折射率: 99.2151 cm^3
• 极化性: 33.007397 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.75
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3