{5-chloro-7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 847786
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: n1c(onc1C)c1cnc(c2c3c(cc(c2)Cl)CC(O3)CN)cc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C17H15ClN4O2/c1-9-21-17(24-22-9)10-2-3-15(20-8-10)14-6-12(18)4-11-5-13(7-19)23-16(11)14/h2-4,6,8,13H,5,7,19H2,1H3
• InChIKey: ALNBVAXXMLJSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-chloro-7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-chloro-7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-chloro-7-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-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): -0.28537163
• LogD (pH = 7.4): 0.93848777
• Log P: 2.8289921
• 摩尔折射率: 101.205 cm^3
• 极化性: 36.31618 Å^3
• 极化表面积: 87.06 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: 1.95
• LOG S: -2.36
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3