3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 725875
• 分子式: C27H23ClN2O2
• 平均质量: 442.93672
• 单一同位素质量: 442.14480567
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)CC#C)CNC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: C#CCn1c(=O)c(CNC(c2ccc(cc2)Cl)c2ccccc2)cc2c1cc(OC)cc2
• InChI: InChI=1S/C27H23ClN2O2/c1-3-15-30-25-17-24(32-2)14-11-21(25)16-22(27(30)31)18-29-26(19-7-5-4-6-8-19)20-9-12-23(28)13-10-20/h1,4-14,16-17,26,29H,15,18H2,2H3
• InChIKey: FNXGAIPLDSYUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(4-chlorophenyl)(phenyl)methyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• 别名: 3-({[(4-chlorophenyl)(phenyl)methyl]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): 2.888706
• LogD (pH = 7.4): 4.5857944
• Log P: 5.084856
• 摩尔折射率: 128.7026 cm^3
• 极化性: 49.354645 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.91
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 7