N-(1H-indol-2-ylmethyl)-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 645933
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(N(CC(=O)NCc1[nH]c2c(c1)cccc2)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-14-6-5-8-17(10-14)22(26(2,24)25)13-19(23)20-12-16-11-15-7-3-4-9-18(15)21-16/h3-11,21H,12-13H2,1-2H3,(H,20,23)
• InChIKey: VYWPDFQPPPSIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N-(1H-indol-2-ylmethyl)-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.876917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7214354
• LogD (pH = 7.4): 1.7214353
• Log P: 1.7214354
• 摩尔折射率: 101.0592 cm^3
• 极化性: 40.759872 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.24
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5