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

• ChemBase编号: 386242
• 分子式: C26H26N4O2S2
• 平均质量: 490.64024
• 单一同位素质量: 490.14971809
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(ccs2)C)cccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1sccc1C)C)Cc1nccn1C
• InChI: InChI=1S/C26H26N4O2S2/c1-16-9-12-33-25(16)22-14-19-24(26(32)29(4)15-23-27-10-11-28(23)3)20(31)13-17(2)30(19)18-7-5-6-8-21(18)34-22/h5-13,22H,14-15H2,1-4H3
• InChIKey: NHODDVVFJDVDTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5473373
• LogD (pH = 7.4): 4.07839
• Log P: 4.096061
• 摩尔折射率: 141.8248 cm^3
• 极化性: 52.27901 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -5.35
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4