N-(carbamoylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 630621
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c12c(n(c(c1CC(=O)NCC(=O)N)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-5-6-21-11(2)12(7-16(24)20-10-15(19)23)17-13(21)8-18(3,4)9-14(17)22/h5-10H2,1-4H3,(H2,19,23)(H,20,24)
• InChIKey: LSGQEPVEWWKAPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.06101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7402588
• LogD (pH = 7.4): 0.740258
• Log P: 0.7402588
• 摩尔折射率: 93.393 cm^3
• 极化性: 35.41895 Å^3
• 极化表面积: 94.19 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.75
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 4