N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 626427
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-14-10-15(2)20-18(11-14)17(16(3)23-20)12-19(25)22-13-21(24(4)5)6-8-26-9-7-21/h10-11,23H,6-9,12-13H2,1-5H3,(H,22,25)
• InChIKey: DNNHBHBMZXHWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.01254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99435836
• LogD (pH = 7.4): 0.5462516
• Log P: 2.256493
• 摩尔折射率: 106.7873 cm^3
• 极化性: 41.949398 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5