N-ethyl-3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 402335
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(CC1CN(CC1)C)CC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(CC1CCN(C1)C)CC
• InChI: InChI=1S/C21H30N2O2/c1-5-7-16-8-9-19-18(12-16)15(3)20(25-19)21(24)23(6-2)14-17-10-11-22(4)13-17/h8-9,12,17H,5-7,10-11,13-14H2,1-4H3
• InChIKey: ALBLVCSOHQYMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-ethyl-3-methyl-N-[(1-methyl-3-pyrrolidinyl)methyl]-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5952745
• LogD (pH = 7.4): 2.2560368
• Log P: 3.7075458
• 摩尔折射率: 103.2507 cm^3
• 极化性: 40.306084 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6