N-[2-(diethylamino)ethyl]-9-(3,4-difluorophenyl)-15-methyl-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 444251
• 分子式: C27H29F2N3O2S
• 平均质量: 497.5998664
• 单一同位素质量: 497.19485462
• SMILES: c12n(c(cc(=O)c1C(=O)NCCN(CC)CC)C)c1c(SC(C2)c2cc(c(cc2)F)F)cccc1
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccc(c(c1)F)F)C)CC
• InChI: InChI=1S/C27H29F2N3O2S/c1-4-31(5-2)13-12-30-27(34)26-22-16-25(18-10-11-19(28)20(29)15-18)35-24-9-7-6-8-21(24)32(22)17(3)14-23(26)33/h6-11,14-15,25H,4-5,12-13,16H2,1-3H3,(H,30,34)
• InChIKey: RZDWWCXRRAVIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-9-(3,4-difluorophenyl)-15-methyl-13-oxo-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-(diethylamino)ethyl]-9-(3,4-difluorophenyl)-15-methyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-6-(3,4-difluorophenyl)-11-methyl-9-oxo-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.143119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8023912
• LogD (pH = 7.4): 3.5709963
• Log P: 4.560901
• 摩尔折射率: 141.078 cm^3
• 极化性: 51.909473 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.41
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4