{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 622653
• 分子式: C19H25FN4O3S
• 平均质量: 408.4902032
• 单一同位素质量: 408.1631399
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• InChI: InChI=1S/C19H25FN4O3S/c1-4-28(25,26)19-21-11-17(24(19)7-8-27-3)13-23(2)12-16-10-14-9-15(20)5-6-18(14)22-16/h5-6,9-11,22H,4,7-8,12-13H2,1-3H3
• InChIKey: QGGSCGMKRGQURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4670357
• LogD (pH = 7.4): 1.8057741
• Log P: 1.8123682
• 摩尔折射率: 107.3087 cm^3
• 极化性: 42.629387 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.64
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7