1-[(4-methoxyphenyl)methyl]-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 471795
• 分子式: C30H29N5O2
• 平均质量: 491.58356
• 单一同位素质量: 491.23212519
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNCc1nn(nc1)c1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c(CNCc2cnn(n2)c2ccccc2)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C30H29N5O2/c1-37-28-12-10-21(11-13-28)20-34-29-16-23-7-5-6-22(23)14-24(29)15-25(30(34)36)17-31-18-26-19-32-35(33-26)27-8-3-2-4-9-27/h2-4,8-16,19,31H,5-7,17-18,20H2,1H3
• InChIKey: DAAMOVYIUTVGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-({[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-(4-methoxybenzyl)-3-({[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1987886
• LogD (pH = 7.4): 4.353486
• Log P: 4.4344
• 摩尔折射率: 156.616 cm^3
• 极化性: 55.742954 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.82
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7