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

• ChemBase编号: 634617
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(noc2c1CCCC2)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H23N3O2/c1-11(2)16-17-12(10-20-16)8-19(3)9-14-13-6-4-5-7-15(13)21-18-14/h10-11H,4-9H2,1-3H3
• InChIKey: WVJSWOGQSCRQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-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): 2.50961
• LogD (pH = 7.4): 2.6885972
• Log P: 2.691431
• 摩尔折射率: 81.4761 cm^3
• 极化性: 30.868944 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: 2.23
• LOG S: -2.21
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5