3-(4-methylthiophen-2-yl)-N-[3-(morpholin-4-yl)propyl]-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 446793
• 分子式: C23H31N3O5S2
• 平均质量: 493.63934
• 单一同位素质量: 493.17051311
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCCN2CCOCC2)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C23H31N3O5S2/c1-18-13-22(32-17-18)19-14-20(23(27)24-3-2-4-25-5-9-30-10-6-25)16-21(15-19)33(28,29)26-7-11-31-12-8-26/h13-17H,2-12H2,1H3,(H,24,27)
• InChIKey: INNVSMBWJGVBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22149217
• LogD (pH = 7.4): 1.5491811
• Log P: 1.6803433
• 摩尔折射率: 130.0852 cm^3
• 极化性: 51.53362 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.07
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7