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

• ChemBase编号: 843671
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c12n(c(cc(=O)c1C(=O)NCCOC)C)c1c(SC(C2)c2cnccc2)cccc1
• Canonical SMILES: COCCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C
• InChI: InChI=1S/C23H23N3O3S/c1-15-12-19(27)22(23(28)25-10-11-29-2)18-13-21(16-6-5-9-24-14-16)30-20-8-4-3-7-17(20)26(15)18/h3-9,12,14,21H,10-11,13H2,1-2H3,(H,25,28)
• InChIKey: BGTSKVNSFSZYHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.864417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2049239
• LogD (pH = 7.4): 2.2775576
• Log P: 2.2785888
• 摩尔折射率: 122.0155 cm^3
• 极化性: 45.332863 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.72
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4