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

• ChemBase编号: 706924
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H22N2O3/c1-18(2)12-14(21)11-16(23-18)17(22)19-8-10-20-9-7-13-5-3-4-6-15(13)20/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: NTEWITGUHUQTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8774415
• LogD (pH = 7.4): 1.8846681
• Log P: 1.8847611
• 摩尔折射率: 90.6201 cm^3
• 极化性: 33.76829 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.45
• LOG S: -2.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4