N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 734368
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-3-4-16(25-14)13-23-8-5-15(6-9-23)12-22(2)20(24)18-11-19-17(21-18)7-10-26-19/h3-4,7,10-11,15,21H,5-6,8-9,12-13H2,1-2H3
• InChIKey: QJGWDRHBRJIQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.836415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1837688
• LogD (pH = 7.4): 1.5740551
• Log P: 2.4901204
• 摩尔折射率: 105.206 cm^3
• 极化性: 40.7652 Å^3
• 极化表面积: 52.48 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.33
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 5