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

• ChemBase编号: 769318
• 分子式: C16H17NO
• 平均质量: 239.31228
• 单一同位素质量: 239.13101417
• SMILES: O1c2c(CC(C1)Cc1nc(ccc1)C)cccc2
• Canonical SMILES: Cc1cccc(n1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H17NO/c1-12-5-4-7-15(17-12)10-13-9-14-6-2-3-8-16(14)18-11-13/h2-8,13H,9-11H2,1H3
• InChIKey: NCUKQONKENILRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.236011
• LogD (pH = 7.4): 3.0014484
• Log P: 3.0309908
• 摩尔折射率: 71.6102 cm^3
• 极化性: 27.968039 Å^3
• 极化表面积: 22.12 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: 2
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.85
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 2