15-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-13-oxo-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 378606
• 分子式: C24H22N4O2S2
• 平均质量: 462.58708
• 单一同位素质量: 462.11841796
• SMILES: c12n(c(cc(=O)c1C(=O)NCc1nc(c[nH]1)C)C)c1c(SC(C2)c2sccc2)cccc1
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccs1)C
• InChI: InChI=1S/C24H22N4O2S2/c1-14-12-25-22(27-14)13-26-24(30)23-17-11-21(20-8-5-9-31-20)32-19-7-4-3-6-16(19)28(17)15(2)10-18(23)29/h3-10,12,21H,11,13H2,1-2H3,(H,25,27)(H,26,30)
• InChIKey: DKQSSZJKDVIBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-13-oxo-9-(thiophen-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-[(4-methyl-1H-imidazol-2-yl)methyl]-13-oxo-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 11-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-9-oxo-6-(2-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.803994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.63442
• LogD (pH = 7.4): 3.247204
• Log P: 3.2666578
• 摩尔折射率: 131.5817 cm^3
• 极化性: 48.68833 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -6.94
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4