5-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-diethylfuran-2-carboxamide

• ChemBase编号: 843311
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c12c(c3oc(C(=O)N(CC)CC)cc3)ccc(c1CC(O2)CN)F
• Canonical SMILES: NCC1Oc2c(C1)c(F)ccc2c1ccc(o1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H21FN2O3/c1-3-21(4-2)18(22)16-8-7-15(24-16)12-5-6-14(19)13-9-11(10-20)23-17(12)13/h5-8,11H,3-4,9-10,20H2,1-2H3
• InChIKey: QBTOKPUQURSRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-diethylfuran-2-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-diethylfuran-2-carboxamide
• 别名: 5-[2-(aminomethyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-yl]-N,N-diethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0654532
• LogD (pH = 7.4): 0.019919675
• Log P: 1.9000298
• 摩尔折射率: 89.4408 cm^3
• 极化性: 34.93601 Å^3
• 极化表面积: 68.7 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: 1
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5