1-[4-(dimethylamino)azepan-1-yl]-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 844371
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C20H28N2O2/c1-4-15-7-8-19-18(12-15)16(14-24-19)13-20(23)22-10-5-6-17(9-11-22)21(2)3/h7-8,12,14,17H,4-6,9-11,13H2,1-3H3
• InChIKey: JSXCCHOYQBLVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-(5-ethyl-1-benzofuran-3-yl)ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5240864
• LogD (pH = 7.4): 0.5478071
• Log P: 2.9126859
• 摩尔折射率: 97.5602 cm^3
• 极化性: 38.750877 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.57
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4