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

• ChemBase编号: 580532
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C17H19NO3/c1-19-15-5-4-14-8-13(11-21-16(14)9-15)7-12-3-6-17(20-2)18-10-12/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: CVPTWXOMAFVPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• IUPAC传统名: 2-methoxy-5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• 别名: 2-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): 3.3021944
• LogD (pH = 7.4): 3.3047867
• Log P: 3.3048198
• 摩尔折射率: 80.6824 cm^3
• 极化性: 31.22028 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: 3.68
• LOG S: -4.42
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4