N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 409453
• 分子式: C23H31N3O4S2
• 平均质量: 477.63994
• 单一同位素质量: 477.17559849
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCC2N(CCC2)C)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C23H31N3O4S2/c1-17-12-22(31-16-17)18-13-19(23(27)24-6-5-20-4-3-7-25(20)2)15-21(14-18)32(28,29)26-8-10-30-11-9-26/h12-16,20H,3-11H2,1-2H3,(H,24,27)
• InChIKey: NNOSYRIGBFVIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• 别名: N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-(4-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.029476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9569955
• LogD (pH = 7.4): 0.47874662
• Log P: 2.3644083
• 摩尔折射率: 128.2219 cm^3
• 极化性: 50.822388 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6