5-chloro-9-(2-fluorophenyl)-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: 537161
• 分子式: C25H22ClFN2O3S
• 平均质量: 484.9701832
• 单一同位素质量: 484.10236947
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(F)cccc2)cc(cc1)Cl)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCOCC1)c1ccccc1F
• InChI: InChI=1S/C25H22ClFN2O3S/c1-15-12-21(30)24(25(31)28-8-10-32-11-9-28)20-14-22(17-4-2-3-5-18(17)27)33-23-13-16(26)6-7-19(23)29(15)20/h2-7,12-13,22H,8-11,14H2,1H3
• InChIKey: DMORFGXNUXSLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-9-(2-fluorophenyl)-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: 5-chloro-9-(2-fluorophenyl)-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: 3-chloro-6-(2-fluorophenyl)-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): 4.2951584
• LogD (pH = 7.4): 4.295159
• Log P: 4.295159
• 摩尔折射率: 132.1213 cm^3
• 极化性: 48.89776 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: 2.82
• LOG S: -4.15
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2