{2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 585353
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: c1(c2nc3c(cc2CO)cccc3C)c2c(cc(c1)Cl)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)Cl)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C20H19ClN2O2/c1-11-3-2-4-12-5-14(10-24)19(23-18(11)12)17-8-15(21)6-13-7-16(9-22)25-20(13)17/h2-6,8,16,24H,7,9-10,22H2,1H3
• InChIKey: LSHHTXHSSGJADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[2-(aminomethyl)-5-chloro-2,3-dihydro-1-benzofuran-7-yl]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.976425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69349575
• LogD (pH = 7.4): 1.778931
• Log P: 3.659093
• 摩尔折射率: 98.7982 cm^3
• 极化性: 40.925716 Å^3
• 极化表面积: 68.37 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.86
• 极化表面积: 68.37 Å^2
• 可自由旋转的化学键: 3