1-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 439959
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ncc(C(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C18H19NO3/c1-12(20)15-3-5-16(19-10-15)8-13-7-14-4-6-17(21-2)9-18(14)22-11-13/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: CHJIMCWDMGHWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.721353
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2747786
• LogD (pH = 7.4): 2.299275
• Log P: 2.299597
• 摩尔折射率: 83.8847 cm^3
• 极化性: 32.43586 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.79
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4