2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]pyridine-4-carbonitrile

• ChemBase编号: 329577
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c12c(c3nccc(C#N)c3)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1nccc(c1)C#N
• InChI: InChI=1S/C16H15N3O/c1-10-4-12-7-13(9-18)20-16(12)14(5-10)15-6-11(8-17)2-3-19-15/h2-6,13H,7,9,18H2,1H3
• InChIKey: TZLLZWBKDOCTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]pyridine-4-carbonitrile
• 别名: 2-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66232413
• LogD (pH = 7.4): 0.42300642
• Log P: 2.303167
• 摩尔折射率: 76.8209 cm^3
• 极化性: 30.92717 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: 2.02
• LOG S: -2.12
• 极化表面积: 71.93 Å^2
• 可自由旋转的化学键: 2