N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methyl-1H-indole-2-carboxamide

• ChemBase编号: 737629
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1[nH]c2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-11-3-4-14-12(7-11)8-15(18-14)16(20)17-9-13-10-19(5-6-23-13)24(2,21)22/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3,(H,17,20)
• InChIKey: WKEVANWHBFRWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methyl-1H-indole-2-carboxamide
• 别名: 5-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.62807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16159087
• LogD (pH = 7.4): 0.16158871
• Log P: 0.16159098
• 摩尔折射率: 90.6743 cm^3
• 极化性: 36.47808 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.07
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3