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

• ChemBase编号: 348589
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)NC(COC)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: COCC(NC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C)C
• InChI: InChI=1S/C21H34N2O3/c1-13(2)11-23-15(4)16(8-19(25)22-14(3)12-26-7)20-17(23)9-21(5,6)10-18(20)24/h13-14H,8-12H2,1-7H3,(H,22,25)
• InChIKey: XBBMTCDQLSZGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-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-(1-methoxypropan-2-yl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-methoxy-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.690384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8037906
• LogD (pH = 7.4): 2.8037906
• Log P: 2.8037906
• 摩尔折射率: 105.4201 cm^3
• 极化性: 40.40714 Å^3
• 极化表面积: 60.33 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: 1
• Log P: 3.42
• LOG S: -4.89
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5