2-ethyl-4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}morpholine

• ChemBase编号: 407115
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(ncc(CN2CC(OCC2)CC)cn1)c1ccc(cc1)OC
• Canonical SMILES: CCC1OCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O2/c1-3-16-13-21(8-9-23-16)12-14-10-19-18(20-11-14)15-4-6-17(22-2)7-5-15/h4-7,10-11,16H,3,8-9,12-13H2,1-2H3
• InChIKey: HFLIDOKXLIXXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}morpholine
• IUPAC传统名: 2-ethyl-4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}morpholine
• 别名: 2-ethyl-4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4818345
• LogD (pH = 7.4): 2.6590436
• Log P: 2.7450712
• 摩尔折射率: 101.1566 cm^3
• 极化性: 35.711636 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.58
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5