{5-fluoro-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 835318
• 分子式: C19H14F4N2O
• 平均质量: 362.3208728
• 单一同位素质量: 362.10422596
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1c2c(c(C(F)(F)F)ccc2)ncc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C19H14F4N2O/c20-11-6-10-7-12(9-24)26-18(10)15(8-11)13-4-5-25-17-14(13)2-1-3-16(17)19(21,22)23/h1-6,8,12H,7,9,24H2
• InChIKey: OPSFFAUQGKJBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9776082
• LogD (pH = 7.4): 2.0635087
• Log P: 3.9436767
• 摩尔折射率: 88.6984 cm^3
• 极化性: 35.407013 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.46
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2