2-(morpholin-4-yl)-N-[2-(morpholin-4-yl)ethyl]-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: 845175
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: c1(nc(c2c3sc4c(c3ccc2)cccc4)ccc1C(=O)NCCN1CCOCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cccc2c1sc1c2cccc1)NCCN1CCOCC1
• InChI: InChI=1S/C28H30N4O3S/c33-28(29-10-11-31-12-16-34-17-13-31)23-8-9-24(30-27(23)32-14-18-35-19-15-32)22-6-3-5-21-20-4-1-2-7-25(20)36-26(21)22/h1-9H,10-19H2,(H,29,33)
• InChIKey: WWOQEUMRYSLCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.54933
• LogD (pH = 7.4): 4.104473
• Log P: 4.118718
• 摩尔折射率: 143.125 cm^3
• 极化性: 57.945892 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.78
• LOG S: -5.45
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6