3-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-5-methylpyridine

• ChemBase编号: 768460
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(c2c(cc3c(c2)OCCO3)OC)n(c2cc(cnc2)C)ccn1
• Canonical SMILES: COc1cc2OCCOc2cc1c1nccn1c1cncc(c1)C
• InChI: InChI=1S/C18H17N3O3/c1-12-7-13(11-19-10-12)21-4-3-20-18(21)14-8-16-17(9-15(14)22-2)24-6-5-23-16/h3-4,7-11H,5-6H2,1-2H3
• InChIKey: HZMMZZSFGRXPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-5-methylpyridine
• IUPAC传统名: 3-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]-5-methylpyridine
• 别名: 3-[2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-5-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8040351
• LogD (pH = 7.4): 2.3985698
• Log P: 2.4123907
• 摩尔折射率: 109.4129 cm^3
• 极化性: 35.37493 Å^3
• 极化表面积: 58.4 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: 3.22
• LOG S: -4.31
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 3