{7-fluoro-5-[5-(piperidine-1-carbonyl)furan-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 708853
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(oc(c2cc3c(OC(C3)CN)c(c2)F)cc1)C(=O)N1CCCCC1
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1ccc(o1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H21FN2O3/c20-15-10-12(8-13-9-14(11-21)24-18(13)15)16-4-5-17(25-16)19(23)22-6-2-1-3-7-22/h4-5,8,10,14H,1-3,6-7,9,11,21H2
• InChIKey: BZOFZKIQGULSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-fluoro-5-[5-(piperidine-1-carbonyl)furan-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-fluoro-5-[5-(piperidine-1-carbonyl)furan-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-fluoro-5-[5-(piperidin-1-ylcarbonyl)-2-furyl]-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): -0.92870265
• LogD (pH = 7.4): 0.15667196
• Log P: 2.0367799
• 摩尔折射率: 92.0856 cm^3
• 极化性: 36.04655 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3