(dicyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 411364
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: c1(nc(c(o1)C)CN(C(C1CC1)C1CC1)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N2O/c1-11-16(10-23(2)18(12-6-7-12)13-8-9-13)22-19(24-11)14-4-3-5-15(20)17(14)21/h3-5,12-13,18H,6-10H2,1-2H3
• InChIKey: AGQWVGUOEOBBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl){[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.93336445
• LogD (pH = 7.4): 2.579171
• Log P: 4.068663
• 摩尔折射率: 99.0262 cm^3
• 极化性: 34.320873 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.77
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6