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

• ChemBase编号: 501067
• 分子式: C19H22N2O4S2
• 平均质量: 406.51898
• 单一同位素质量: 406.10209919
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NC1CC1
• InChI: InChI=1S/C19H22N2O4S2/c1-13-2-5-18(26-13)14-10-15(19(22)20-16-3-4-16)12-17(11-14)27(23,24)21-6-8-25-9-7-21/h2,5,10-12,16H,3-4,6-9H2,1H3,(H,20,22)
• InChIKey: NIDSZDSNIQLCMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.135926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4182432
• LogD (pH = 7.4): 2.4182434
• Log P: 2.4182434
• 摩尔折射率: 105.3525 cm^3
• 极化性: 41.947548 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.22
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4