5-chloro-9-(2-methoxyphenyl)-15-methyl-N-(2-methylpropyl)-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 758053
• 分子式: C26H27ClN2O3S
• 平均质量: 483.02218
• 单一同位素质量: 482.14309141
• SMILES: c12n(c(cc(=O)c1C(=O)NCC(C)C)C)c1c(SC(C2)c2c(OC)cccc2)cc(cc1)Cl
• Canonical SMILES: COc1ccccc1C1Sc2cc(Cl)ccc2n2c(C1)c(C(=O)NCC(C)C)c(=O)cc2C
• InChI: InChI=1S/C26H27ClN2O3S/c1-15(2)14-28-26(31)25-20-13-23(18-7-5-6-8-22(18)32-4)33-24-12-17(27)9-10-19(24)29(20)16(3)11-21(25)30/h5-12,15,23H,13-14H2,1-4H3,(H,28,31)
• InChIKey: JZRRETNVXRBFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-9-(2-methoxyphenyl)-15-methyl-N-(2-methylpropyl)-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: 5-chloro-9-(2-methoxyphenyl)-15-methyl-N-(2-methylpropyl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 3-chloro-N-isobutyl-6-(2-methoxyphenyl)-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: 14.54954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.233913
• LogD (pH = 7.4): 5.2339134
• Log P: 5.2339134
• 摩尔折射率: 138.1411 cm^3
• 极化性: 51.754887 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.04
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3