N-(furan-2-ylmethyl)-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 824875
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1occc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-14-17(11-20(25)22-12-15-5-3-9-26-15)21-18(7-2-8-19(21)24)23(14)13-16-6-4-10-27-16/h3,5,9,16H,2,4,6-8,10-13H2,1H3,(H,22,25)
• InChIKey: LZZBHIQAHABIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-(2-furylmethyl)-2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.619056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8061304
• LogD (pH = 7.4): 1.8061302
• Log P: 1.8061304
• 摩尔折射率: 102.4481 cm^3
• 极化性: 38.79462 Å^3
• 极化表面积: 73.47 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.73
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6