1-[6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 656073
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: O1c2c(CC(C1)Cc1ncc(C(=O)C)cc1)cccc2
• Canonical SMILES: CC(=O)c1ccc(nc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO2/c1-12(19)15-6-7-16(18-10-15)9-13-8-14-4-2-3-5-17(14)20-11-13/h2-7,10,13H,8-9,11H2,1H3
• InChIKey: OURXTYXLJWWJOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.721353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4324498
• LogD (pH = 7.4): 2.4569461
• Log P: 2.4572682
• 摩尔折射率: 77.4215 cm^3
• 极化性: 29.921206 Å^3
• 极化表面积: 39.19 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: 3.03
• LOG S: -3.74
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3