2,2-dimethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 724418
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H22N2O3/c1-12-5-4-6-15-13(11-21-17(12)15)7-8-20-18(23)16-9-14(22)10-19(2,3)24-16/h4-6,9,11,21H,7-8,10H2,1-3H3,(H,20,23)
• InChIKey: RVCYKJQNLCIRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4-oxo-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5604253
• LogD (pH = 7.4): 2.5604255
• Log P: 2.5604255
• 摩尔折射率: 94.2882 cm^3
• 极化性: 36.712147 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4