N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 448950
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1C(=O)C(SCC1C(=O)NCc1cc2c(c([nH]c2cc1)CC)C)(C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-5-14-11(2)13-8-12(6-7-15(13)21-14)9-20-17(23)16-10-25-19(3,4)18(24)22-16/h6-8,16,21H,5,9-10H2,1-4H3,(H,20,23)(H,22,24)
• InChIKey: UWRLVTAVHPCFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.280445
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5426948
• LogD (pH = 7.4): 2.5426447
• Log P: 2.5426953
• 摩尔折射率: 102.247 cm^3
• 极化性: 40.380566 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4