5-methyl-N-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1,2-oxazol-3-amine

• ChemBase编号: 563715
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(cc(o1)C)NCc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1onc(c1)NCc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H21N3O2/c1-13-9-16(18-21-13)17-11-14-3-2-4-15(10-14)12-19-5-7-20-8-6-19/h2-4,9-10H,5-8,11-12H2,1H3,(H,17,18)
• InChIKey: JJFNFHVAASTVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1,2-oxazol-3-amine
• IUPAC传统名: 5-methyl-N-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1,2-oxazol-3-amine
• 别名: 5-methyl-N-[3-(4-morpholinylmethyl)benzyl]-3-isoxazolamine

理论计算性质

JChem

• Acid pKa: 15.624504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5990261
• LogD (pH = 7.4): 1.9224656
• Log P: 2.0519576
• 摩尔折射率: 85.3868 cm^3
• 极化性: 31.330257 Å^3
• 极化表面积: 50.53 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.02
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 5