4-[1-(5-chloro-2,3-dimethoxyphenyl)-3-(pyrimidin-5-yl)prop-2-yn-1-yl]morpholine

• ChemBase编号: 770014
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(C(C#Cc2cncnc2)N2CCOCC2)c(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N1CCOCC1)C#Cc1cncnc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-24-18-10-15(20)9-16(19(18)25-2)17(23-5-7-26-8-6-23)4-3-14-11-21-13-22-12-14/h9-13,17H,5-8H2,1-2H3
• InChIKey: GFDZIQUIMKJFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-chloro-2,3-dimethoxyphenyl)-3-(pyrimidin-5-yl)prop-2-yn-1-yl]morpholine
• IUPAC传统名: 4-[1-(5-chloro-2,3-dimethoxyphenyl)-3-(pyrimidin-5-yl)prop-2-yn-1-yl]morpholine
• 别名: 4-[1-(5-chloro-2,3-dimethoxyphenyl)-3-pyrimidin-5-ylprop-2-yn-1-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3031118
• LogD (pH = 7.4): 2.3192089
• Log P: 2.3194182
• 摩尔折射率: 97.9854 cm^3
• 极化性: 38.33026 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.36
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6