N-(1H-indol-2-ylmethyl)-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 530453
• 分子式: C25H25N3O4S2
• 平均质量: 495.6137
• 单一同位素质量: 495.1286483
• SMILES: S(=O)(=O)(c1cc(c2sc(cc2)C)cc(C(=O)NCc2[nH]c3c(c2)cccc3)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N3O4S2/c1-17-6-7-24(33-17)19-12-20(15-22(14-19)34(30,31)28-8-10-32-11-9-28)25(29)26-16-21-13-18-4-2-3-5-23(18)27-21/h2-7,12-15,27H,8-11,16H2,1H3,(H,26,29)
• InChIKey: IDPZSPZGLPYQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• 别名: N-(1H-indol-2-ylmethyl)-3-(5-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.07571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.695915
• LogD (pH = 7.4): 3.695915
• Log P: 3.695915
• 摩尔折射率: 133.7179 cm^3
• 极化性: 53.755424 Å^3
• 极化表面积: 91.5 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: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -7.29
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 5