{5-chloro-7-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 584193
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12c(c3nc(C(=O)N4CCCCC4)cnc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H21ClN4O2/c20-13-6-12-7-14(9-21)26-18(12)15(8-13)16-10-22-11-17(23-16)19(25)24-4-2-1-3-5-24/h6,8,10-11,14H,1-5,7,9,21H2
• InChIKey: ODGPOTUAKZFXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-chloro-7-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-chloro-7-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-chloro-7-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1112603
• LogD (pH = 7.4): -0.025929866
• Log P: 1.8542308
• 摩尔折射率: 99.3478 cm^3
• 极化性: 39.593616 Å^3
• 极化表面积: 81.34 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3