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

• ChemBase编号: 450728
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c2oc(C(=O)NCC(C)C)cc2)c2c(cc(c1)C)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc(o1)C(=O)NCC(C)C
• InChI: InChI=1S/C19H24N2O3/c1-11(2)10-21-19(22)17-5-4-16(24-17)15-7-12(3)6-13-8-14(9-20)23-18(13)15/h4-7,11,14H,8-10,20H2,1-3H3,(H,21,22)
• InChIKey: VWNVCQJMVIRXNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38773042
• LogD (pH = 7.4): 0.69760007
• Log P: 2.5777605
• 摩尔折射率: 93.6159 cm^3
• 极化性: 37.038124 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: 2.5
• LOG S: -3.73
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5