15-methyl-13-oxo-N-(prop-2-en-1-yl)-9-(thiophen-3-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: 636244
• 分子式: C23H19F3N2O2S2
• 平均质量: 476.5343696
• 单一同位素质量: 476.08400452
• SMILES: n12c(c(c(=O)cc2C)C(=O)NCC=C)CC(Sc2c1cc(C(F)(F)F)cc2)c1cscc1
• Canonical SMILES: C=CCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1ccsc1)C
• InChI: InChI=1S/C23H19F3N2O2S2/c1-3-7-27-22(30)21-17-11-20(14-6-8-31-12-14)32-19-5-4-15(23(24,25)26)10-16(19)28(17)13(2)9-18(21)29/h3-6,8-10,12,20H,1,7,11H2,2H3,(H,27,30)
• InChIKey: YNUBUFCRHBOOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-13-oxo-N-(prop-2-en-1-yl)-9-(thiophen-3-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: 15-methyl-13-oxo-N-(prop-2-en-1-yl)-9-(thiophen-3-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-allyl-11-methyl-9-oxo-6-(3-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: 13.535846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9327765
• LogD (pH = 7.4): 4.9327765
• Log P: 4.932777
• 摩尔折射率: 125.3711 cm^3
• 极化性: 45.005016 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -7.58
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4