6-(1-benzothiophen-2-yl)-N-(2,2-dimethyloxan-4-yl)-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 376452
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(c(C(=O)NC2CC(OCC2)(C)C)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H29N3O3S/c1-25(2)16-18(9-12-31-25)26-24(29)19-7-8-20(27-23(19)28-10-13-30-14-11-28)22-15-17-5-3-4-6-21(17)32-22/h3-8,15,18H,9-14,16H2,1-2H3,(H,26,29)
• InChIKey: CPNNLFPTURKGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-2-yl)-N-(2,2-dimethyloxan-4-yl)-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-2-yl)-N-(2,2-dimethyloxan-4-yl)-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: 6-(1-benzothien-2-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.241224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8746295
• LogD (pH = 7.4): 3.877992
• Log P: 3.878035
• 摩尔折射率: 127.1137 cm^3
• 极化性: 50.72107 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.06
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4