{7-[5-(aminomethyl)pyridin-2-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 736800
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12c(c3ncc(cc3)CN)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccc(cn1)CN)C
• InChI: InChI=1S/C16H19N3O/c1-10-4-12-6-13(8-18)20-16(12)14(5-10)15-3-2-11(7-17)9-19-15/h2-5,9,13H,6-8,17-18H2,1H3
• InChIKey: SMBLEZKVPWBGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[5-(aminomethyl)pyridin-2-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[5-(aminomethyl)pyridin-2-yl]-5-methyl-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]pyridin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.332278
• LogD (pH = 7.4): -2.0444732
• Log P: 1.5728394
• 摩尔折射率: 79.5727 cm^3
• 极化性: 32.48496 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 0.57
• LOG S: -0.64
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3