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

• ChemBase编号: 513891
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(cnc1)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(c1)OC
• InChI: InChI=1S/C17H19NO3/c1-19-15-4-3-14-6-13(11-21-17(14)8-15)5-12-7-16(20-2)10-18-9-12/h3-4,7-10,13H,5-6,11H2,1-2H3
• InChIKey: MVIGAEPQQRYHBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5520244
• LogD (pH = 7.4): 2.7078373
• Log P: 2.7103622
• 摩尔折射率: 80.3689 cm^3
• 极化性: 31.218096 Å^3
• 极化表面积: 40.58 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: 3.43
• LOG S: -4.21
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4