4-{[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholine

• ChemBase编号: 325809
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCOCC1)c1sccc1
• Canonical SMILES: O1CCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1cccs1
• InChI: InChI=1S/C21H22N2OS/c1-3-15-11-17-12-18(14-23-6-8-24-9-7-23)21(20-5-2-10-25-20)22-19(17)13-16(15)4-1/h2,5,10-13H,1,3-4,6-9,14H2
• InChIKey: PNOFVAMAOQGQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholine
• 别名: 3-(4-morpholinylmethyl)-2-(2-thienyl)-7,8-dihydro-6H-cyclopenta[g]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1871455
• LogD (pH = 7.4): 4.5333915
• Log P: 4.671706
• 摩尔折射率: 102.1318 cm^3
• 极化性: 41.958496 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.0
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3