N-(1-methoxypropan-2-yl)-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: 857536
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c12c(C(=O)NC(COC)C)c(=O)cc(n1c1c(SC(C2)c2cnccc2)cccc1)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)C
• InChI: InChI=1S/C24H25N3O3S/c1-15(14-30-3)26-24(29)23-19-12-22(17-7-6-10-25-13-17)31-21-9-5-4-8-18(21)27(19)16(2)11-20(23)28/h4-11,13,15,22H,12,14H2,1-3H3,(H,26,29)
• InChIKey: WHXMJEFAWXWROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-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-methoxy-1-methylethyl)-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: 13.933656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6214988
• LogD (pH = 7.4): 2.6941323
• Log P: 2.6951637
• 摩尔折射率: 126.4343 cm^3
• 极化性: 47.173584 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: 1.73
• LOG S: -4.97
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4