(1-benzofuran-2-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 325646
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: n1c(cc(o1)CN(Cc1oc2c(c1)cccc2)C)c1ccncc1
• Canonical SMILES: CN(Cc1cc2c(o1)cccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H17N3O2/c1-22(12-16-10-15-4-2-3-5-19(15)23-16)13-17-11-18(21-24-17)14-6-8-20-9-7-14/h2-11H,12-13H2,1H3
• InChIKey: IKQRHBQDAGZRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzofuran-2-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (1-benzofuran-2-ylmethyl)(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (1-benzofuran-2-ylmethyl)methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48080504
• LogD (pH = 7.4): 2.228441
• Log P: 2.81819
• 摩尔折射率: 91.8587 cm^3
• 极化性: 37.430935 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.55
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5