3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 344724
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1c2cc(O)ccc2n(c1C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-18(16-12-15(24)6-7-17(16)22(14)4)19(25)23-10-5-8-20(26,9-11-23)13-21(2)3/h6-7,12,24,26H,5,8-11,13H2,1-4H3
• InChIKey: YFLSBOLXOPBPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-1,2-dimethylindol-5-ol
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.665529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0048943
• LogD (pH = 7.4): -0.49497998
• Log P: 0.76424825
• 摩尔折射率: 104.3212 cm^3
• 极化性: 40.486576 Å^3
• 极化表面积: 68.94 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.77
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3