methyl 6-(1-methyl-1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate

• ChemBase编号: 200852
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: c1(cn(c2c1cccc2)C)C(=O)C1C(C(=O)OC)CC=CC1
• Canonical SMILES: COC(=O)C1CC=CCC1C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H19NO3/c1-19-11-15(12-7-5-6-10-16(12)19)17(20)13-8-3-4-9-14(13)18(21)22-2/h3-7,10-11,13-14H,8-9H2,1-2H3
• InChIKey: ICDWPHXHVHDERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-methyl-1H-indole-3-carbonyl)cyclohex-3-ene-1-carboxylate
• IUPAC传统名: methyl 6-(1-methylindole-3-carbonyl)cyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164256762
• PubChem CID: 3796445

理论计算性质

• Acid pKa: 14.397972
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9735506
• LogD (pH = 7.4): 2.9735506
• Log P: 2.9735506
• 摩尔折射率: 85.7718 cm^3
• 极化性: 33.725178 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds