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

• ChemBase编号: 663464
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(oc(C(=O)NCC(C)C)cc1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(o1)C(=O)NCC(C)C
• InChI: InChI=1S/C18H22N2O3/c1-11(2)10-20-18(21)16-7-6-15(23-16)14-5-3-4-12-8-13(9-19)22-17(12)14/h3-7,11,13H,8-10,19H2,1-2H3,(H,20,21)
• InChIKey: NJGASSIWKWYDNF-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-(2-methylpropyl)furan-2-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-(2-methylpropyl)furan-2-carboxamide
• 别名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-isobutyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.45448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90115184
• LogD (pH = 7.4): 0.18417865
• Log P: 2.064339
• 摩尔折射率: 88.5747 cm^3
• 极化性: 35.273567 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.23
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5