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

• ChemBase编号: 525845
• 分子式: C25H24N2OS
• 平均质量: 400.53586
• 单一同位素质量: 400.1609344
• SMILES: n1c(c2c(OC)cccc2)c(cc2c1cc1c(c2)CCC1)CNCc1sccc1
• Canonical SMILES: COc1ccccc1c1nc2cc3CCCc3cc2cc1CNCc1cccs1
• InChI: InChI=1S/C25H24N2OS/c1-28-24-10-3-2-9-22(24)25-20(15-26-16-21-8-5-11-29-21)13-19-12-17-6-4-7-18(17)14-23(19)27-25/h2-3,5,8-14,26H,4,6-7,15-16H2,1H3
• InChIKey: KEOMFNXWFMIXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• 别名: 1-[2-(2-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2132363
• LogD (pH = 7.4): 4.7416267
• Log P: 6.209694
• 摩尔折射率: 118.8384 cm^3
• 极化性: 48.61685 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.51
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5