3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 314615
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCc1[nH]c2c(c1)cccc2)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCc2cc3c([nH]2)cccc3)cc2c1cc(OC)cc2
• InChI: InChI=1S/C23H21N3O2/c1-3-10-26-22-13-20(28-2)9-8-17(22)11-18(23(26)27)14-24-15-19-12-16-6-4-5-7-21(16)25-19/h1,4-9,11-13,24-25H,10,14-15H2,2H3
• InChIKey: NTDXLJCNXSUKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 3-{[(1H-indol-2-ylmethyl)amino]methyl}-7-methoxy-1-(2-propyn-1-yl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27562484
• LogD (pH = 7.4): 2.008902
• Log P: 2.7153344
• 摩尔折射率: 110.579 cm^3
• 极化性: 43.135124 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.665743

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -4.69
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6