[(3-chloro-4-methoxyphenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 507338
• 分子式: C15H19ClN2O2
• 平均质量: 294.77656
• 单一同位素质量: 294.11350554
• SMILES: c1(onc(c1)CC)CN(Cc1cc(c(cc1)OC)Cl)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(c(c1)Cl)OC)C
• InChI: InChI=1S/C15H19ClN2O2/c1-4-12-8-13(20-17-12)10-18(2)9-11-5-6-15(19-3)14(16)7-11/h5-8H,4,9-10H2,1-3H3
• InChIKey: MVTXYFQUALOTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-methoxyphenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: [(3-chloro-4-methoxyphenyl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: (3-chloro-4-methoxybenzyl)[(3-ethylisoxazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4801728
• LogD (pH = 7.4): 2.9814556
• Log P: 3.2019417
• 摩尔折射率: 81.0192 cm^3
• 极化性: 30.963621 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.04
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6