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

• ChemBase编号: 749715
• 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)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-11-7-8-12(2)19-18(11)15(14(4)21-19)10-17(24)22(6)13(3)9-16(23)20-5/h7-8,13,21H,9-10H2,1-6H3,(H,20,23)
• InChIKey: IUSOIBDGMZPACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.1248744
• Log P: 2.1248744
• 摩尔折射率: 97.2215 cm^3
• 极化性: 37.972874 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.945957
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.124874

Provided by Chembridge

• Log P: 1.66
• LOG S: -3.02
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2