3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 496556
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CNC1CC(OCC1)(C)C)CC=C
• Canonical SMILES: C=CCn1c(=O)c(CNC2CCOC(C2)(C)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C23H30N2O2/c1-4-9-25-21-13-17-7-5-6-16(17)11-18(21)12-19(22(25)26)15-24-20-8-10-27-23(2,3)14-20/h4,11-13,20,24H,1,5-10,14-15H2,2-3H3
• InChIKey: GSMDPQNHOVQTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(prop-2-en-1-yl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(prop-2-en-1-yl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 1-allyl-3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19112954
• LogD (pH = 7.4): 1.5237731
• Log P: 3.2989595
• 摩尔折射率: 110.5354 cm^3
• 极化性: 42.304848 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.72
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5