2-(cyclohex-3-en-1-yl)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazole

• ChemBase编号: 634155
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(ncc1)C1CC=CCC1)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C19H22N2O3/c1-22-16-12-18-17(23-9-10-24-18)11-15(16)13-21-8-7-20-19(21)14-5-3-2-4-6-14/h2-3,7-8,11-12,14H,4-6,9-10,13H2,1H3
• InChIKey: WHJMQQRUBGWKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-3-en-1-yl)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(cyclohex-3-en-1-yl)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]imidazole
• 别名: 2-cyclohex-3-en-1-yl-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0903473
• LogD (pH = 7.4): 2.9084802
• Log P: 3.0330315
• 摩尔折射率: 92.7022 cm^3
• 极化性: 35.32376 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.06
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4