7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 483196
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC)CCOc1ccccc1
• Canonical SMILES: CCNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C20H21ClN2O2/c1-2-22-14-16-12-15-8-9-17(21)13-19(15)23(20(16)24)10-11-25-18-6-4-3-5-7-18/h3-9,12-13,22H,2,10-11,14H2,1H3
• InChIKey: ITCIKWUQRVHQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 7-chloro-3-[(ethylamino)methyl]-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45857972
• LogD (pH = 7.4): 1.9142085
• Log P: 3.5065885
• 摩尔折射率: 101.0646 cm^3
• 极化性: 39.017094 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: 4.04
• LOG S: -4.01
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 5