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

• ChemBase编号: 642169
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(occ1CN(Cc1occc1)Cc1ncccc1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN(Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C18H21N3O2/c1-14(2)18-20-16(13-23-18)11-21(12-17-7-5-9-22-17)10-15-6-3-4-8-19-15/h3-9,13-14H,10-12H2,1-2H3
• InChIKey: WBDIYBKXMOZVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(2-isopropyl-1,3-oxazol-4-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: (2-furylmethyl)[(2-isopropyl-1,3-oxazol-4-yl)methyl](pyridin-2-ylmethyl)amine

理论计算性质

JChem

• 摩尔折射率: 87.367 cm^3
• 极化性: 33.94961 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5730345
• LogD (pH = 7.4): 2.6760998
• Log P: 2.6775851

Provided by Chembridge

• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.02