1-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 573234
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: O1c2c(CC(C1)Cc1ncc(C(=O)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C18H19NO3/c1-12(20)15-6-7-16(19-10-15)9-13-8-14-4-3-5-17(21-2)18(14)22-11-13/h3-7,10,13H,8-9,11H2,1-2H3
• InChIKey: ZXFMSXRZOQZTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.721352
• 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: 32.43802 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: 2.85
• LOG S: -3.8
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4