N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 599565
• 分子式: C26H24N4O3S
• 平均质量: 472.55876
• 单一同位素质量: 472.15691165
• SMILES: c12c(nc(NC(=O)c3c(C)cccc3)s1)CC(C(=O)NCCc1c[nH]c3c1cccc3)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccccc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N4O3S/c1-15-6-2-3-7-18(15)25(33)30-26-29-21-12-17(13-22(31)23(21)34-26)24(32)27-11-10-16-14-28-20-9-5-4-8-19(16)20/h2-9,14,17,28H,10-13H2,1H3,(H,27,32)(H,29,30,33)
• InChIKey: JHFXOYWRPCSJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylbenzamido)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(2-methylbenzamido)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methylbenzoyl)amino]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 3.9872031
• LogD (pH = 7.4): 3.9871962
• Log P: 3.9872034
• 摩尔折射率: 132.3563 cm^3
• 极化性: 50.72109 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.161838
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 3.13
• LOG S: -6.28
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4