1-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 532999
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nnn(c1)C1c2c(OC(C1)(C)C)ccc(c2)OC)c1n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(O2)(C)C)n1nnc(c1)c1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-18(2)10-15(13-9-12(24-4)5-6-16(13)25-18)23-11-14(20-21-23)17-19-7-8-22(17)3/h5-9,11,15H,10H2,1-4H3
• InChIKey: WGMCFAGVWSLHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5218592
• LogD (pH = 7.4): 2.5895903
• Log P: 2.590541
• 摩尔折射率: 115.0621 cm^3
• 极化性: 36.30529 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3