N,4-dimethyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]pentanamide

• ChemBase编号: 738627
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-12-9-13(2)19-16(10-12)15(14(3)22-19)11-18(25)23-20(4,5)8-7-17(24)21-6/h9-10,22H,7-8,11H2,1-6H3,(H,21,24)(H,23,25)
• InChIKey: OQRXGALMLJWADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]pentanamide
• IUPAC传统名: N,4-dimethyl-4-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]pentanamide
• 别名: N,4-dimethyl-4-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}pentanamide

理论计算性质

JChem

• Acid pKa: 15.629853
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4704359
• LogD (pH = 7.4): 2.470436
• Log P: 2.470436
• 摩尔折射率: 101.718 cm^3
• 极化性: 39.816982 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.24
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6