(cyclopropylmethyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 852516
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(CC1CC1)CC1OCCC1
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-14-19(13-26(11-15-4-5-15)12-18-3-2-10-27-18)25-20(28-14)16-6-8-17(9-7-16)21(22,23)24/h6-9,15,18H,2-5,10-13H2,1H3
• InChIKey: XGOKGAMYHJFVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7380561
• LogD (pH = 7.4): 3.5057547
• Log P: 4.239352
• 摩尔折射率: 111.2096 cm^3
• 极化性: 38.524345 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.82
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7