[(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,3-difluoro-6-methoxyphenyl)methyl]methylamine

• ChemBase编号: 393717
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: COc1ccc(c(c1CN(Cc1noc(c1)C1CC1)C)F)F
• InChI: InChI=1S/C16H18F2N2O2/c1-20(8-11-7-15(22-19-11)10-3-4-10)9-12-14(21-2)6-5-13(17)16(12)18/h5-7,10H,3-4,8-9H2,1-2H3
• InChIKey: YQLAIQOZQRRYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,3-difluoro-6-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl][(2,3-difluoro-6-methoxyphenyl)methyl]methylamine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-(2,3-difluoro-6-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.706943
• LogD (pH = 7.4): 2.8343048
• Log P: 2.8361962
• 摩尔折射率: 79.3722 cm^3
• 极化性: 29.597763 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: 2.81
• LOG S: -2.84
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6