N-ethyl-2-(4-{2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetyl}morpholin-3-yl)acetamide

• ChemBase编号: 564067
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C(CC(=O)NCC)COCC1)CC
• Canonical SMILES: CCNC(=O)CC1COCCN1C(=O)CSc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C20H27N3O3S/c1-3-21-19(24)11-15-13-26-10-9-23(15)20(25)14-27-18-12-22(4-2)17-8-6-5-7-16(17)18/h5-8,12,15H,3-4,9-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: JAAYXQJUEOIVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{2-[(1-ethyl-1H-indol-3-yl)sulfanyl]acetyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{2-[(1-ethylindol-3-yl)sulfanyl]acetyl}morpholin-3-yl)acetamide
• 别名: N-ethyl-2-(4-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.595305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4175719
• LogD (pH = 7.4): 1.417572
• Log P: 1.417572
• 摩尔折射率: 108.3927 cm^3
• 极化性: 42.977802 Å^3
• 极化表面积: 63.57 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.9
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7