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

• ChemBase编号: 508899
• 分子式: C17H19NO
• 平均质量: 253.33886
• 单一同位素质量: 253.14666423
• SMILES: n1c(c(CC2Cc3c(OC2)cccc3)ccc1C)C
• Canonical SMILES: Cc1ccc(c(n1)C)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H19NO/c1-12-7-8-15(13(2)18-12)9-14-10-16-5-3-4-6-17(16)19-11-14/h3-8,14H,9-11H2,1-2H3
• InChIKey: OILUOAZICABXGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.026734
• LogD (pH = 7.4): 3.1829937
• Log P: 3.288445
• 摩尔折射率: 76.6255 cm^3
• 极化性: 29.734045 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: 4.21
• LOG S: -3.34
• 极化表面积: 22.12 Å^2
• 可自由旋转的化学键: 2