4-(morpholin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide

• ChemBase编号: 829098
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCC(N1CCOCC1)C)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCC(N1CCOCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-14-11-18(21-19(12-14)16(3)17(4)23-21)13-22-20(25)6-5-15(2)24-7-9-26-10-8-24/h11-12,15,23H,5-10,13H2,1-4H3,(H,22,25)
• InChIKey: SZUDFTNETRQFJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide
• IUPAC传统名: 4-(morpholin-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide
• 别名: 4-morpholin-4-yl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pentanamide

理论计算性质

JChem

• Acid pKa: 16.026886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78239745
• LogD (pH = 7.4): 2.4528565
• Log P: 2.858274
• 摩尔折射率: 106.6705 cm^3
• 极化性: 41.947968 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.83
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6