N-(prop-2-en-1-yl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 707868
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: n1(c2c(c(c1C)CC(=O)NCC=C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: C=CCNC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C
• InChI: InChI=1S/C20H30N2O2/c1-7-8-21-18(24)9-15-14(4)22(12-13(2)3)16-10-20(5,6)11-17(23)19(15)16/h7,13H,1,8-12H2,2-6H3,(H,21,24)
• InChIKey: BFMTYSRFJAXHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(prop-2-en-1-yl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: N-allyl-2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.787674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1654408
• LogD (pH = 7.4): 3.1654408
• Log P: 3.1654408
• 摩尔折射率: 99.1205 cm^3
• 极化性: 37.631355 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.78
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5