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

• ChemBase编号: 374078
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(o1)CN(Cc1ncccc1)CC1OCCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1onc(c1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H23N3O2/c1-2-7-17(8-3-1)21-13-20(26-23-21)16-24(15-19-10-6-12-25-19)14-18-9-4-5-11-22-18/h1-5,7-9,11,13,19H,6,10,12,14-16H2
• InChIKey: DHYCVJUDJVGLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2661579
• LogD (pH = 7.4): 3.1953256
• Log P: 3.2391264
• 摩尔折射率: 100.8726 cm^3
• 极化性: 40.354534 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.09
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7