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

• ChemBase编号: 701864
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(oc(c1CN(Cc1ccncc1)CC1OCCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H25N3O3/c1-15-5-6-20(26-15)21-23-19(16(2)27-21)14-24(13-18-4-3-11-25-18)12-17-7-9-22-10-8-17/h5-10,18H,3-4,11-14H2,1-2H3
• InChIKey: QZFBVHVBXOSSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0425763
• LogD (pH = 7.4): 2.253342
• Log P: 2.3475351
• 摩尔折射率: 113.2902 cm^3
• 极化性: 40.063114 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.72
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7