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

• ChemBase编号: 441185
• 分子式: C22H31N3O4S2
• 平均质量: 465.62924
• 单一同位素质量: 465.17559849
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCN(CC)CC)c1)N1CCOCC1
• Canonical SMILES: CCN(CCNC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1scc(c1)C)CC
• InChI: InChI=1S/C22H31N3O4S2/c1-4-24(5-2)7-6-23-22(26)19-13-18(21-12-17(3)16-30-21)14-20(15-19)31(27,28)25-8-10-29-11-9-25/h12-16H,4-11H2,1-3H3,(H,23,26)
• InChIKey: HPNOZEGHUIWPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66893363
• LogD (pH = 7.4): 0.90440696
• Log P: 2.5524998
• 摩尔折射率: 125.6425 cm^3
• 极化性: 49.707657 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.49
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5