6-methoxy-N,3-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 385053
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCCCC(N(C(=O)c1oc2c(c1C)ccc(c2)OC)C)c1cccnc1
• InChI: InChI=1S/C22H26N2O3/c1-5-6-9-19(16-8-7-12-23-14-16)24(3)22(25)21-15(2)18-11-10-17(26-4)13-20(18)27-21/h7-8,10-14,19H,5-6,9H2,1-4H3
• InChIKey: CWKUNDWKCGFUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-[1-(pyridin-3-yl)pentyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-[1-(3-pyridinyl)pentyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9725523
• LogD (pH = 7.4): 4.0401955
• Log P: 4.041148
• 摩尔折射率: 105.7533 cm^3
• 极化性: 41.572002 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.18
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7