3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethylpyrazine

• ChemBase编号: 354363
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: n1c(c(ncc1C)C)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nc(C)cnc1C
• InChI: InChI=1S/C17H20N2O2/c1-11-9-18-12(2)16(19-11)7-13-6-14-4-5-15(20-3)8-17(14)21-10-13/h4-5,8-9,13H,6-7,10H2,1-3H3
• InChIKey: MKCNBDZWFXHRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,5-dimethylpyrazine
• 别名: 3-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7869244
• LogD (pH = 7.4): 1.7870162
• Log P: 1.7870173
• 摩尔折射率: 80.508 cm^3
• 极化性: 31.335068 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.84
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3