N-(3-hydroxypropyl)-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: 497479
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCCCO)N1CCOCC1
• Canonical SMILES: OCCCNC(=O)c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C25H25N3O3S/c29-14-4-11-26-25(30)20-9-10-21(27-24(20)28-12-15-31-16-13-28)19-7-3-6-18-17-5-1-2-8-22(17)32-23(18)19/h1-3,5-10,29H,4,11-16H2,(H,26,30)
• InChIKey: CNPZKJQGEKPZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-2-(4-morpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.237429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6707456
• LogD (pH = 7.4): 3.6882043
• Log P: 3.6884317
• 摩尔折射率: 127.1891 cm^3
• 极化性: 51.548946 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: 5.14
• LOG S: -6.28
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6