1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 379596
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(nnn(c1)C1Cc2c(OC1)c(OC)ccc2)c1c(ccs1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)n1nnc(c1)c1sccc1C
• InChI: InChI=1S/C17H17N3O2S/c1-11-6-7-23-17(11)14-9-20(19-18-14)13-8-12-4-3-5-15(21-2)16(12)22-10-13/h3-7,9,13H,8,10H2,1-2H3
• InChIKey: LUBSSPLBTKBNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(3-methylthiophen-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-4-(3-methylthiophen-2-yl)-1,2,3-triazole
• 别名: 1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(3-methyl-2-thienyl)-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): 3.9299085
• LogD (pH = 7.4): 3.929909
• Log P: 3.929909
• 摩尔折射率: 100.0089 cm^3
• 极化性: 35.06373 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: 3.46
• LOG S: -4.54
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3