N-ethyl-2-(morpholin-4-yl)-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: 378540
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCC)N1CCOCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C24H23N3O2S/c1-2-25-24(28)19-10-11-20(26-23(19)27-12-14-29-15-13-27)18-8-5-7-17-16-6-3-4-9-21(16)30-22(17)18/h3-11H,2,12-15H2,1H3,(H,25,28)
• InChIKey: MVNKHDFMBLWTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(morpholin-4-yl)-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: N-ethyl-2-(morpholin-4-yl)-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-ethyl-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.25125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.657693
• LogD (pH = 7.4): 4.6751547
• Log P: 4.675382
• 摩尔折射率: 120.78 cm^3
• 极化性: 49.11974 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 5.9
• LOG S: -6.62
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3