1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 327606
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCOCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O3/c1-15-17(13-21(27)24-9-11-28-12-10-24)22-19(7-4-8-20(22)26)25(15)14-16-5-2-3-6-18(16)23/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: KHHSUCBDPBMDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-6,7-dihydro-5H-indol-4-one
• 别名: 1-(2-fluorobenzyl)-2-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4751723
• LogD (pH = 7.4): 2.4751723
• Log P: 2.4751723
• 摩尔折射率: 105.9901 cm^3
• 极化性: 39.74973 Å^3
• 极化表面积: 51.54 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4