[7-(3-methoxy-6-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 550439
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c12c(c3nc(ccc3OC)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1nc(C)ccc1OC
• InChI: InChI=1S/C16H18N2O2/c1-10-6-7-14(19-2)15(18-10)13-5-3-4-11-8-12(9-17)20-16(11)13/h3-7,12H,8-9,17H2,1-2H3
• InChIKey: ZYBQUPCQYJWFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(3-methoxy-6-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(3-methoxy-6-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(3-methoxy-6-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0870311
• LogD (pH = 7.4): 0.026811512
• Log P: 1.9073485
• 摩尔折射率: 77.1128 cm^3
• 极化性: 31.6117 Å^3
• 极化表面积: 57.37 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: 1
• Log P: 1.8
• LOG S: -1.7
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3