6-(1-benzothiophen-2-yl)-N-benzyl-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 475084
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c1(c(C(=O)N(Cc2ccccc2)C)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H25N3O2S/c1-28(18-19-7-3-2-4-8-19)26(30)21-11-12-22(27-25(21)29-13-15-31-16-14-29)24-17-20-9-5-6-10-23(20)32-24/h2-12,17H,13-16,18H2,1H3
• InChIKey: ODAUZWCSFIAXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1645083
• LogD (pH = 7.4): 5.1678042
• Log P: 5.167846
• 摩尔折射率: 129.0905 cm^3
• 极化性: 51.174824 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.82
• LOG S: -6.53
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5