N-(cyclopropylmethyl)-3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 745276
• 分子式: C20H24N2O4S2
• 平均质量: 420.54556
• 单一同位素质量: 420.11774926
• SMILES: S(=O)(=O)(c1cc(c2sc(cc2)C)cc(C(=O)NCC2CC2)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCC1CC1
• InChI: InChI=1S/C20H24N2O4S2/c1-14-2-5-19(27-14)16-10-17(20(23)21-13-15-3-4-15)12-18(11-16)28(24,25)22-6-8-26-9-7-22/h2,5,10-12,15H,3-4,6-9,13H2,1H3,(H,21,23)
• InChIKey: DNCZUCLXIXNSGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7332559
• LogD (pH = 7.4): 2.733256
• Log P: 2.733256
• 摩尔折射率: 110.0833 cm^3
• 极化性: 43.78362 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.59
• LOG S: -5.59
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5