4-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole

• ChemBase编号: 509440
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c2n(Cc3cc4c(OC(C4)(C)C)cc3)ccn2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H19N3O2/c1-12-20-15(11-22-12)17-19-6-7-21(17)10-13-4-5-16-14(8-13)9-18(2,3)23-16/h4-8,11H,9-10H2,1-3H3
• InChIKey: DGXBHJJIWXDKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole
• IUPAC传统名: 4-{1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]imidazol-2-yl}-2-methyl-1,3-oxazole
• 别名: 4-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}-2-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7783163
• LogD (pH = 7.4): 2.8567524
• Log P: 2.8578706
• 摩尔折射率: 97.2316 cm^3
• 极化性: 33.75416 Å^3
• 极化表面积: 53.08 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: 1.81
• LOG S: -3.0
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3