N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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: 783504
• 分子式: C26H23N5O3S
• 平均质量: 485.55752
• 单一同位素质量: 485.15216062
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCc1nonc1C)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1)NCc1nonc1C
• InChI: InChI=1S/C26H23N5O3S/c1-16-22(30-34-29-16)15-27-26(32)20-9-10-21(28-25(20)31-11-13-33-14-12-31)19-7-4-6-18-17-5-2-3-8-23(17)35-24(18)19/h2-10H,11-15H2,1H3,(H,27,32)
• InChIKey: YDWQICVYCZPMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.864722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8271189
• LogD (pH = 7.4): 3.844508
• Log P: 3.8447344
• 摩尔折射率: 135.0839 cm^3
• 极化性: 53.682102 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 5.81
• LOG S: -6.76
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5