N-(2-{[9-(2-chlorophenyl)-15-methyl-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-12-yl]formamido}ethyl)acetamide

• ChemBase编号: 825243
• 分子式: C25H24ClN3O3S
• 平均质量: 481.99436
• 单一同位素质量: 481.12269032
• SMILES: c12n(c(cc(=O)c1C(=O)NCCNC(=O)C)C)c1c(SC(C2)c2c(Cl)cccc2)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccc1Cl)C
• InChI: InChI=1S/C25H24ClN3O3S/c1-15-13-21(31)24(25(32)28-12-11-27-16(2)30)20-14-23(17-7-3-4-8-18(17)26)33-22-10-6-5-9-19(22)29(15)20/h3-10,13,23H,11-12,14H2,1-2H3,(H,27,30)(H,28,32)
• InChIKey: YPCGIHAZNFGAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[9-(2-chlorophenyl)-15-methyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-12-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[9-(2-chlorophenyl)-15-methyl-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-12-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-6-(2-chlorophenyl)-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: 14.443472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.169144
• LogD (pH = 7.4): 3.1691442
• Log P: 3.1691442
• 摩尔折射率: 135.3273 cm^3
• 极化性: 50.46665 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.97
• LOG S: -6.23
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5