4-[(dimethylamino)methyl]-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azepan-4-ol

• ChemBase编号: 597407
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-14-11-15(2)18-17(12-14)16(3)19(22-18)20(25)24-9-6-7-21(26,8-10-24)13-23(4)5/h11-12,22,26H,6-10,13H2,1-5H3
• InChIKey: NVRSBXLHJPCRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.884731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6674771
• LogD (pH = 7.4): 0.8412785
• Log P: 2.6081011
• 摩尔折射率: 107.295 cm^3
• 极化性: 41.665874 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.79
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3