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

• ChemBase编号: 789894
• 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)c2ncccc2)cccc1
• Canonical SMILES: COCCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccccn1)C
• InChI: InChI=1S/C23H23N3O3S/c1-15-13-19(27)22(23(28)25-11-12-29-2)18-14-21(16-7-5-6-10-24-16)30-20-9-4-3-8-17(20)26(15)18/h3-10,13,21H,11-12,14H2,1-2H3,(H,25,28)
• InChIKey: YARBCIZMFQJKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-15-methyl-13-oxo-9-(pyridin-2-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-2-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-(2-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8684435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.389552
• LogD (pH = 7.4): 2.4082282
• Log P: 2.4084718
• 摩尔折射率: 121.6176 cm^3
• 极化性: 45.333897 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: -5.08
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4