{5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 725375
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc2c(OC(C2)CN)cc1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)5-3-12-4-6-21-15(22-12)10-1-2-14-11(7-10)8-13(9-20)23-14/h1-2,4,6-7,13H,3,5,8-9,20H2
• InChIKey: ZQEIRWBSBABURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25294343
• LogD (pH = 7.4): 0.9711659
• Log P: 2.8616881
• 摩尔折射率: 90.1289 cm^3
• 极化性: 30.376444 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.65
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 4