2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 339124
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c12c(c3nc(ccc3C#N)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C16H15N3O/c1-10-5-6-12(8-17)15(19-10)14-4-2-3-11-7-13(9-18)20-16(11)14/h2-6,13H,7,9,18H2,1H3
• InChIKey: OCAUMERKFPFQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0443909
• LogD (pH = 7.4): 0.04095497
• Log P: 1.921116
• 摩尔折射率: 76.3712 cm^3
• 极化性: 30.932728 Å^3
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.5
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2