methyl(1,2-oxazol-3-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 695710
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1c(cco1)CN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(Cc1ccon1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H20N2O2/c1-18(12-15-7-9-20-17-15)11-13-6-8-19-16-5-3-2-4-14(16)10-13/h2-5,7,9,13H,6,8,10-12H2,1H3
• InChIKey: NMWACOAVONDNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: (isoxazol-3-ylmethyl)methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

理论计算性质

Provided by Chembridge

• Log P: 2.61
• LOG S: -2.41
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 78.6923 cm^3
• 极化性: 30.188353 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20388666
• LogD (pH = 7.4): 1.9498671
• Log P: 2.5521317