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

• ChemBase编号: 388371
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(cc(o1)CN(C(c1ncccc1)COC)C)c1ccccc1
• Canonical SMILES: COCC(c1ccccn1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2/c1-22(19(14-23-2)17-10-6-7-11-20-17)13-16-12-18(21-24-16)15-8-4-3-5-9-15/h3-12,19H,13-14H2,1-2H3
• InChIKey: RNCGUBKTRGYSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(3-phenylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0782208
• LogD (pH = 7.4): 2.948339
• Log P: 2.9855182
• 摩尔折射率: 93.4067 cm^3
• 极化性: 37.399464 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: 1.12
• LOG S: -0.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7