[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 659485
• 分子式: C22H22ClN5O2
• 平均质量: 423.89538
• 单一同位素质量: 423.14620265
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22ClN5O2/c1-27(13-21-24-17-5-4-16(23)10-18(17)25-21)11-15-12-28(2)26-22(15)14-3-6-19-20(9-14)30-8-7-29-19/h3-6,9-10,12H,7-8,11,13H2,1-2H3,(H,24,25)
• InChIKey: VMUJWNVREVTBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-chloro-1H-benzimidazol-2-yl)-N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.379191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9634218
• LogD (pH = 7.4): 3.396697
• Log P: 3.5766532
• 摩尔折射率: 126.8806 cm^3
• 极化性: 46.977272 Å^3
• 极化表面积: 68.2 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: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.89
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5