6-methoxy-3-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 463138
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(CN1CCCC1)(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-15-8-7-14(23-4)11-16(15)24-17(13)18(22)20-19(2,3)12-21-9-5-6-10-21/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,20,22)
• InChIKey: HSDPOYFIRWFUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide
• 别名: N-[1,1-dimethyl-2-(1-pyrrolidinyl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3741562
• LogD (pH = 7.4): 1.3491608
• Log P: 2.6040306
• 摩尔折射率: 94.8732 cm^3
• 极化性: 37.356564 Å^3
• 极化表面积: 54.71 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: 3.02
• LOG S: -4.19
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5