[7-(7-chloroquinolin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 480385
• 分子式: C19H17ClN2O
• 平均质量: 324.80408
• 单一同位素质量: 324.10294085
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c2c(cc(cc2)Cl)ncc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C19H17ClN2O/c1-11-6-12-8-14(10-21)23-19(12)17(7-11)15-4-5-22-18-9-13(20)2-3-16(15)18/h2-7,9,14H,8,10,21H2,1H3
• InChIKey: RICYJVBOEHYTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(7-chloroquinolin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(7-chloroquinolin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(7-chloroquinolin-4-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0725176
• LogD (pH = 7.4): 2.1603987
• Log P: 4.040592
• 摩尔折射率: 92.3543 cm^3
• 极化性: 38.512753 Å^3
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.78
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2