{5-fluoro-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 505464
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c12c(c3cc(C(=O)N4CCCC4)ccn3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H20FN3O2/c20-14-7-13-8-15(11-21)25-18(13)16(10-14)17-9-12(3-4-22-17)19(24)23-5-1-2-6-23/h3-4,7,9-10,15H,1-2,5-6,8,11,21H2
• InChIKey: LQDIHWSBLRYBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[4-(pyrrolidin-1-ylcarbonyl)pyridin-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): -1.1854471
• LogD (pH = 7.4): -0.100020215
• Log P: 1.7801414
• 摩尔折射率: 92.6873 cm^3
• 极化性: 36.42559 Å^3
• 极化表面积: 68.45 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: 0.22
• LOG S: -3.19
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3