5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 474172
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(o1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H17N3O3/c20-10-14-9-12-3-1-5-15(18(12)24-14)16-6-7-17(25-16)19(23)22-13-4-2-8-21-11-13/h1-8,11,14H,9-10,20H2,(H,22,23)
• InChIKey: LFTQKZKSCMAXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(pyridin-3-yl)furan-2-carboxamide
• 别名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-pyridin-3-yl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.2063055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3725039
• LogD (pH = 7.4): -0.26036018
• Log P: 1.515114
• 摩尔折射率: 94.232 cm^3
• 极化性: 36.78636 Å^3
• 极化表面积: 90.38 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.29
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4