{5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 861871
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: c12c(c3ncc(CN4CCCC4)cc3)cc(cc1CC(O2)CN)Cl
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H22ClN3O/c20-15-7-14-8-16(10-21)24-19(14)17(9-15)18-4-3-13(11-22-18)12-23-5-1-2-6-23/h3-4,7,9,11,16H,1-2,5-6,8,10,12,21H2
• InChIKey: CALZTZGEOSWGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-chloro-7-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-chloro-7-[5-(pyrrolidin-1-ylmethyl)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): -3.2918537
• LogD (pH = 7.4): -0.6228971
• Log P: 2.8848884
• 摩尔折射率: 96.9466 cm^3
• 极化性: 39.174637 Å^3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.3
• 极化表面积: 51.38 Å^2
• 可自由旋转的化学键: 4