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

• ChemBase编号: 332128
• 分子式: C20H27N3O4S2
• 平均质量: 437.57608
• 单一同位素质量: 437.14429836
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCN(C)C)c1)N1CCOCC1
• Canonical SMILES: CN(CCNC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1scc(c1)C)C
• InChI: InChI=1S/C20H27N3O4S2/c1-15-10-19(28-14-15)16-11-17(20(24)21-4-5-22(2)3)13-18(12-16)29(25,26)23-6-8-27-9-7-23/h10-14H,4-9H2,1-3H3,(H,21,24)
• InChIKey: UKRJBAPANSTFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0488949
• LogD (pH = 7.4): 0.69968146
• Log P: 1.838884
• 摩尔折射率: 116.1453 cm^3
• 极化性: 46.03198 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: 3.03
• LOG S: -3.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5