N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 448227
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C18H24N2O3/c1-5-22-16-10-20(4)9-14(16)19-18(21)17-12(3)13-7-6-11(2)8-15(13)23-17/h6-8,14,16H,5,9-10H2,1-4H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: JMUBSAFVOXMXKJ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.138037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6227098
• LogD (pH = 7.4): 2.1720572
• Log P: 2.4300156
• 摩尔折射率: 90.0167 cm^3
• 极化性: 35.452404 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.79
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4