15-methyl-N-[2-(morpholin-4-yl)ethyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 431868
• 分子式: C25H27N3O3S2
• 平均质量: 481.63018
• 单一同位素质量: 481.14938374
• SMILES: c12n(c(cc(=O)c1C(=O)NCCN1CCOCC1)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccsc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H27N3O3S2/c1-17-14-21(29)24(25(30)26-7-8-27-9-11-31-12-10-27)20-15-23(18-6-13-32-16-18)33-22-5-3-2-4-19(22)28(17)20/h2-6,13-14,16,23H,7-12,15H2,1H3,(H,26,30)
• InChIKey: USJJOYPYVPGWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-N-[2-(morpholin-4-yl)ethyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 15-methyl-N-[2-(morpholin-4-yl)ethyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 11-methyl-N-[2-(4-morpholinyl)ethyl]-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.064447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8188243
• LogD (pH = 7.4): 3.1182885
• Log P: 3.1238227
• 摩尔折射率: 137.3283 cm^3
• 极化性: 51.210545 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5