N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 319080
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H20N4O2S/c23-18(15-10-17-14(21-15)3-9-25-17)20-12-16(13-2-1-4-19-11-13)22-5-7-24-8-6-22/h1-4,9-11,16,21H,5-8,12H2,(H,20,23)
• InChIKey: IKKQWLCEEQKPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.850812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0437329
• LogD (pH = 7.4): 1.3134139
• Log P: 1.3195852
• 摩尔折射率: 97.1065 cm^3
• 极化性: 38.24729 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.88
• LOG S: -2.1
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5