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

• ChemBase编号: 375778
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(cc(o1)CN(CC1COCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)CC1COCC1
• InChI: InChI=1S/C15H19N3O2/c1-18(9-12-4-7-19-11-12)10-14-8-15(17-20-14)13-2-5-16-6-3-13/h2-3,5-6,8,12H,4,7,9-11H2,1H3
• InChIKey: WDVJICWQUQWDPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.031982
• LogD (pH = 7.4): -0.33798483
• Log P: 1.0333673
• 摩尔折射率: 77.1212 cm^3
• 极化性: 30.745125 Å^3
• 极化表面积: 51.39 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: 0.06
• LOG S: -0.24
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5