2-methyl-4-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]butan-2-ol

• ChemBase编号: 840530
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1(c(ncc1)C)CCN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C19H29N3O/c1-16-20-11-12-22(16)14-13-21(4)15-18-7-5-17(6-8-18)9-10-19(2,3)23/h5-8,11-12,23H,9-10,13-15H2,1-4H3
• InChIKey: BMUQOYOSXHQELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1711203
• LogD (pH = 7.4): 1.0873383
• Log P: 2.607666
• 摩尔折射率: 96.2108 cm^3
• 极化性: 37.073742 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.53
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8