{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 401137
• 分子式: C23H23ClN4O3
• 平均质量: 438.90672
• 单一同位素质量: 438.1458683
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H23ClN4O3/c1-12-5-17-18(6-13(12)2)26-22(25-17)10-28(4)9-19-14(3)31-23(27-19)15-7-20-21(8-16(15)24)30-11-29-20/h5-8H,9-11H2,1-4H3,(H,25,26)
• InChIKey: GZQSCHRJUMHGAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7938411
• LogD (pH = 7.4): 4.479233
• Log P: 4.500356
• 摩尔折射率: 128.5434 cm^3
• 极化性: 47.1731 Å^3
• 极化表面积: 76.41 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: 4.24
• LOG S: -4.76
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 5