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

• ChemBase编号: 326112
• 分子式: C17H16F3NO2
• 平均质量: 323.3096496
• 单一同位素质量: 323.11331342
• SMILES: C(c1cc(ncc1)CC1Cc2c(OC1)cc(cc2)OC)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3NO2/c1-22-15-3-2-12-6-11(10-23-16(12)9-15)7-14-8-13(4-5-21-14)17(18,19)20/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: RCZMWHMWOKWOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4306915
• LogD (pH = 7.4): 3.6167653
• Log P: 3.619798
• 摩尔折射率: 79.4556 cm^3
• 极化性: 29.771152 Å^3
• 极化表面积: 31.35 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.67
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 4