3,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 612677
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H24N2O2/c1-12-6-7-15-13(2)17(22-16(15)11-12)18(21)19-9-8-14-5-4-10-20(14)3/h6-7,11,14H,4-5,8-10H2,1-3H3,(H,19,21)
• InChIKey: CTBWAVSLWYGMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.23

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.090036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6059781
• LogD (pH = 7.4): 0.8605309
• Log P: 2.6976984
• 摩尔折射率: 88.9298 cm^3
• 极化性: 34.771496 Å^3
• 极化表面积: 45.48 Å^2