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

• ChemBase编号: 655767
• 分子式: C23H21F3N2O3S2
• 平均质量: 494.5496496
• 单一同位素质量: 494.0945692
• SMILES: c1(c2n(c3c(SC(C2)c2sccc2)ccc(C(F)(F)F)c3)c(cc1=O)C)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1cccs1)C)C
• InChI: InChI=1S/C23H21F3N2O3S2/c1-13-10-17(30)21(22(31)27(2)7-8-29)16-12-20(19-4-3-9-32-19)33-18-6-5-14(23(24,25)26)11-15(18)28(13)16/h3-6,9-11,20,29H,7-8,12H2,1-2H3
• InChIKey: SHNNIOGKLIOUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8675401
• LogD (pH = 7.4): 3.8675406
• Log P: 3.8675406
• 摩尔折射率: 127.2585 cm^3
• 极化性: 45.936985 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.66
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4