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

• ChemBase编号: 483814
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCC(=O)N(C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCC(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-12-8-9-13(2)19-18(12)15(14(3)21-19)11-16(23)20-10-6-7-17(24)22(4)5/h8-9,21H,6-7,10-11H2,1-5H3,(H,20,23)
• InChIKey: KZFBUORWRHVWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.05876
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9969604
• LogD (pH = 7.4): 1.9969604
• Log P: 1.9969604
• 摩尔折射率: 97.5577 cm^3
• 极化性: 37.972878 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 1.41
• LOG S: -2.81
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6