[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 398349
• 分子式: C18H24ClN5O3S
• 平均质量: 425.93286
• 单一同位素质量: 425.12883833
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H24ClN5O3S/c1-23(12-17-21-15-6-5-13(19)9-16(15)22-17)11-14-10-20-18(28(3,25)26)24(14)7-4-8-27-2/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,21,22)
• InChIKey: ORKLHFABTVJAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(5-chloro-1H-benzimidazol-2-yl)-N-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.379149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0567523
• LogD (pH = 7.4): 1.1637335
• Log P: 1.1653349
• 摩尔折射率: 109.3704 cm^3
• 极化性: 43.968716 Å^3
• 极化表面积: 93.11 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: 7
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.31
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7