3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,5-dimethylpyrazine

• ChemBase编号: 488207
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: n1c(c(ncc1C)C)CC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1cnc(c(n1)CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H18N2O/c1-11-9-17-12(2)15(18-11)8-13-7-14-5-3-4-6-16(14)19-10-13/h3-6,9,13H,7-8,10H2,1-2H3
• InChIKey: PHEYPOZSPBNXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,5-dimethylpyrazine
• 别名: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9445957
• LogD (pH = 7.4): 1.9446875
• Log P: 1.9446887
• 摩尔折射率: 74.0448 cm^3
• 极化性: 28.822445 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.79
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2