4-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-imidazol-2-yl]pyridine

• ChemBase编号: 454747
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: n1(c(ncc1)c1ccncc1)Cc1cc2c(OCCC2)cc1
• Canonical SMILES: n1ccc(cc1)c1nccn1Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H17N3O/c1-2-16-12-14(3-4-17(16)22-11-1)13-21-10-9-20-18(21)15-5-7-19-8-6-15/h3-10,12H,1-2,11,13H2
• InChIKey: NHNXFYUHZHKMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-imidazol-2-yl]pyridine
• IUPAC传统名: 4-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)imidazol-2-yl]pyridine
• 别名: 4-[1-(3,4-dihydro-2H-chromen-6-ylmethyl)-1H-imidazol-2-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3788006
• LogD (pH = 7.4): 2.9193933
• Log P: 2.9368086
• 摩尔折射率: 95.8406 cm^3
• 极化性: 33.272896 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.59
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3