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

• ChemBase编号: 320997
• 分子式: C27H24N2O2
• 平均质量: 408.49166
• 单一同位素质量: 408.18377802
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)CC#C)CNC(c1ccccc1)c1ccccc1
• Canonical SMILES: C#CCn1c(=O)c(CNC(c2ccccc2)c2ccccc2)cc2c1cc(OC)cc2
• InChI: InChI=1S/C27H24N2O2/c1-3-16-29-25-18-24(31-2)15-14-22(25)17-23(27(29)30)19-28-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h1,4-15,17-18,26,28H,16,19H2,2H3
• InChIKey: ZBDCHOJOVGOLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(diphenylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(diphenylmethyl)amino]methyl}-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 3-{[(diphenylmethyl)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: 1
• LogD (pH = 5.5): 2.169048
• LogD (pH = 7.4): 3.8893635
• Log P: 4.4808116
• 摩尔折射率: 123.8978 cm^3
• 极化性: 47.52927 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.24
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7