15-methyl-13-oxo-N-(prop-2-en-1-yl)-9-(pyridin-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: 648684
• 分子式: C24H20F3N3O2S
• 平均质量: 471.4947096
• 单一同位素质量: 471.12283256
• SMILES: n12c(c(c(=O)cc2C)C(=O)NCC=C)CC(Sc2c1cc(C(F)(F)F)cc2)c1ncccc1
• Canonical SMILES: C=CCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C24H20F3N3O2S/c1-3-9-29-23(32)22-18-13-21(16-6-4-5-10-28-16)33-20-8-7-15(24(25,26)27)12-17(20)30(18)14(2)11-19(22)31/h3-8,10-12,21H,1,9,13H2,2H3,(H,29,32)
• InChIKey: MLSHRELUAHBWPS-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-(pyridin-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: 15-methyl-13-oxo-N-(prop-2-en-1-yl)-9-(pyridin-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-allyl-11-methyl-9-oxo-6-(2-pyridinyl)-2-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.463015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0456257
• LogD (pH = 7.4): 4.0643015
• Log P: 4.0645456
• 摩尔折射率: 125.7105 cm^3
• 极化性: 45.411674 Å^3
• 极化表面积: 62.3 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: 3.02
• LOG S: -7.15
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4