6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-ol

• ChemBase编号: 864550
• 分子式: C15H15NO2
• 平均质量: 241.2851
• 单一同位素质量: 241.11027873
• SMILES: O1c2c(CC(C1)Cc1ncc(cc1)O)cccc2
• Canonical SMILES: Oc1ccc(nc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15NO2/c17-14-6-5-13(16-9-14)8-11-7-12-3-1-2-4-15(12)18-10-11/h1-6,9,11,17H,7-8,10H2
• InChIKey: WFJCDHPVAYLBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-ol
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-ol
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 9.552686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.301889
• LogD (pH = 7.4): 2.5873532
• Log P: 2.5960555
• 摩尔折射率: 68.9996 cm^3
• 极化性: 26.788023 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.69
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 2