3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanamide

• ChemBase编号: 328959
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12c(n(c(c1CC(=O)NCCC(=O)N)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCC(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-5-8-22-12(2)13(9-17(25)21-7-6-16(20)24)18-14(22)10-19(3,4)11-15(18)23/h5-11H2,1-4H3,(H2,20,24)(H,21,25)
• InChIKey: MHXFZQQAAQJIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanamide
• IUPAC传统名: 3-[2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamido]propanamide
• 别名: N~3~-[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.414513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97727156
• LogD (pH = 7.4): 0.97727156
• Log P: 0.97727156
• 摩尔折射率: 98.0924 cm^3
• 极化性: 37.255558 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5