N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide

• ChemBase编号: 375299
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1CCOCC1)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)N2CCOCC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H23N3O3S/c1-11-8-14(16-15(9-11)12(2)13(3)18-16)10-17-23(20,21)19-4-6-22-7-5-19/h8-9,17-18H,4-7,10H2,1-3H3
• InChIKey: CUIDFPMAMMHZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide
• IUPAC传统名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide
• 别名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.81107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5108612
• LogD (pH = 7.4): 1.5107137
• Log P: 1.5108631
• 摩尔折射率: 91.5374 cm^3
• 极化性: 36.82015 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.63
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 2