9-(3,4-difluorophenyl)-15-methyl-12-(morpholine-4-carbonyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 561440
• 分子式: C25H22F2N2O3S
• 平均质量: 468.5155864
• 单一同位素质量: 468.13192001
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cc(c(cc2)F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccc(c(c1)F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H22F2N2O3S/c1-15-12-21(30)24(25(31)28-8-10-32-11-9-28)20-14-23(16-6-7-17(26)18(27)13-16)33-22-5-3-2-4-19(22)29(15)20/h2-7,12-13,23H,8-11,14H2,1H3
• InChIKey: NZXXKTXSPGAQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,4-difluorophenyl)-15-methyl-12-(morpholine-4-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 9-(3,4-difluorophenyl)-15-methyl-12-(morpholine-4-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 6-(3,4-difluorophenyl)-11-methyl-8-(4-morpholinylcarbonyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8338156
• LogD (pH = 7.4): 3.833816
• Log P: 3.833816
• 摩尔折射率: 127.5329 cm^3
• 极化性: 46.710342 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.96
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2