{7-chloro-5-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 777615
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(C(=O)N2CCOCC2)nc(c2cc3c(OC(C3)CN)c(c2)Cl)cnc1
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H19ClN4O3/c19-14-7-11(5-12-6-13(8-20)26-17(12)14)15-9-21-10-16(22-15)18(24)23-1-3-25-4-2-23/h5,7,9-10,13H,1-4,6,8,20H2
• InChIKey: PZTBQVOJDWIFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-chloro-5-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-chloro-5-[6-(morpholine-4-carbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-chloro-5-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1801238
• LogD (pH = 7.4): -1.0947771
• Log P: 0.78536415
• 摩尔折射率: 96.2803 cm^3
• 极化性: 38.48549 Å^3
• 极化表面积: 90.57 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.0
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 3