methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 861320
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(noc2c1CCCC2)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-22(13-18-16-9-5-6-10-19(16)24-21-18)12-15-11-17(20-23-15)14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12-13H2,1H3
• InChIKey: RUUNOZCRYLCHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl](4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(3-phenylisoxazol-5-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7754211
• LogD (pH = 7.4): 3.5875375
• Log P: 3.619103
• 摩尔折射率: 93.7305 cm^3
• 极化性: 36.367046 Å^3
• 极化表面积: 55.3 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: 2.86
• LOG S: -2.99
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5