2-(morpholin-4-yl)-N-(1,2-oxazol-3-ylmethyl)-6-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide

• ChemBase编号: 601475
• 分子式: C26H22N4O3S
• 平均质量: 470.54288
• 单一同位素质量: 470.14126158
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCc1nocc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1)NCc1nocc1
• InChI: InChI=1S/C26H22N4O3S/c31-26(27-16-17-10-13-33-29-17)21-8-9-22(28-25(21)30-11-14-32-15-12-30)20-6-3-5-19-18-4-1-2-7-23(18)34-24(19)20/h1-10,13H,11-12,14-16H2,(H,27,31)
• InChIKey: DZYZGQFBARPUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-(1,2-oxazol-3-ylmethyl)-6-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-(1,2-oxazol-3-ylmethyl)-6-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide
• 别名: 6-dibenzo[b,d]thien-4-yl-N-(3-isoxazolylmethyl)-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.960162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4714484
• LogD (pH = 7.4): 4.4888377
• Log P: 4.489064
• 摩尔折射率: 131.5638 cm^3
• 极化性: 52.80033 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 5.32
• LOG S: -6.78
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5