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

• ChemBase编号: 498103
• 分子式: C27H22N4O2S2
• 平均质量: 498.61918
• 单一同位素质量: 498.11841796
• SMILES: c12n(c(cc(=O)c1C(=O)NCc1nc3c([nH]1)cccc3)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: O=C(c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cscc1)C)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H22N4O2S2/c1-16-12-22(32)26(27(33)28-14-25-29-18-6-2-3-7-19(18)30-25)21-13-24(17-10-11-34-15-17)35-23-9-5-4-8-20(23)31(16)21/h2-12,15,24H,13-14H2,1H3,(H,28,33)(H,29,30)
• InChIKey: XFALLLGTGOBLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-15-methyl-13-oxo-9-(thiophen-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-(1H-1,3-benzodiazol-2-ylmethyl)-15-methyl-13-oxo-9-(thiophen-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-(1H-benzimidazol-2-ylmethyl)-11-methyl-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.281745
• LogD (pH = 7.4): 4.405686
• Log P: 4.4075766
• 摩尔折射率: 143.0848 cm^3
• 极化性: 54.41397 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: 3.89
• LOG S: -7.82
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4