1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 580606
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CN1CCOCC1)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN3CCOCC3)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C19H23ClN2O4/c1-13(20)11-22-16-10-18(25-3)17(24-2)9-14(16)8-15(19(22)23)12-21-4-6-26-7-5-21/h8-10H,1,4-7,11-12H2,2-3H3
• InChIKey: FVOVOGWHRAQLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-(morpholin-4-ylmethyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-(4-morpholinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7784443
• LogD (pH = 7.4): 1.6785358
• Log P: 1.7189043
• 摩尔折射率: 102.1335 cm^3
• 极化性: 39.02387 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -0.91
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4