[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 486242
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc2c(n1CC)cccc2)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCn1c(CN(Cc2onc(c2)c2ccncc2)C)nc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c1-3-25-19-7-5-4-6-17(19)22-20(25)14-24(2)13-16-12-18(23-26-16)15-8-10-21-11-9-15/h4-12H,3,13-14H2,1-2H3
• InChIKey: UIZUZGOYXFSFPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-1,3-benzodiazol-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-benzimidazol-2-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6398537
• LogD (pH = 7.4): 2.6278422
• Log P: 2.6789742
• 摩尔折射率: 101.0229 cm^3
• 极化性: 40.978146 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6