6-(1-benzothiophen-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 349959
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: c1(c(C(=O)NCCc2ccc(cc2)O)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C26H25N3O3S/c30-20-7-5-18(6-8-20)11-12-27-26(31)21-9-10-22(28-25(21)29-13-15-32-16-14-29)24-17-19-3-1-2-4-23(19)33-24/h1-10,17,30H,11-16H2,(H,27,31)
• InChIKey: BHWDOTKICRBDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.92581
• LogD (pH = 7.4): 4.925843
• Log P: 4.9292665
• 摩尔折射率: 130.9297 cm^3
• 极化性: 51.755688 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.67
• LOG S: -7.45
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6