15-methyl-N-(1,2-oxazol-3-ylmethyl)-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: 865015
• 分子式: C24H20N4O3S
• 平均质量: 444.5056
• 单一同位素质量: 444.12561152
• SMILES: c12n(c(cc(=O)c1C(=O)NCc1nocc1)C)c1c(SC(C2)c2ncccc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccn1)C(=O)NCc1ccon1
• InChI: InChI=1S/C24H20N4O3S/c1-15-12-20(29)23(24(30)26-14-16-9-11-31-27-16)19-13-22(17-6-4-5-10-25-17)32-21-8-3-2-7-18(21)28(15)19/h2-12,22H,13-14H2,1H3,(H,26,30)
• InChIKey: NAOHHJXQPULKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-N-(1,2-oxazol-3-ylmethyl)-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: 15-methyl-N-(1,2-oxazol-3-ylmethyl)-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-(3-isoxazolylmethyl)-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: 12.796056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.607018
• LogD (pH = 7.4): 2.6256924
• Log P: 2.6259377
• 摩尔折射率: 126.1065 cm^3
• 极化性: 46.541264 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.49
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4