N-(1-benzothiophen-2-ylmethyl)-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 573534
• 分子式: C23H21N3O2S2
• 平均质量: 435.56174
• 单一同位素质量: 435.10751893
• SMILES: c1(c(C(=O)NCc2sc3c(c2)cccc3)ccc(n1)c1cscc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cscc1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H21N3O2S2/c27-23(24-14-18-13-16-3-1-2-4-21(16)30-18)19-5-6-20(17-7-12-29-15-17)25-22(19)26-8-10-28-11-9-26/h1-7,12-13,15H,8-11,14H2,(H,24,27)
• InChIKey: IQYOZHNHYWPPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-(4-morpholinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.08645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.83613
• LogD (pH = 7.4): 4.860032
• Log P: 4.860346
• 摩尔折射率: 121.2996 cm^3
• 极化性: 47.939342 Å^3
• 极化表面积: 54.46 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: 5.65
• LOG S: -7.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5