dimethyl[3-({5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}oxy)propyl]amine

• ChemBase编号: 683520
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nnc(o1)C)c1c(c2cnc(cc2)OCCCN(C)C)cccc1
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1ccccc1c1nnc(o1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-14-21-22-19(25-14)17-8-5-4-7-16(17)15-9-10-18(20-13-15)24-12-6-11-23(2)3/h4-5,7-10,13H,6,11-12H2,1-3H3
• InChIKey: ULQLCIWURWDVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-({5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}oxy)propyl]amine
• IUPAC传统名: dimethyl[3-({5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}oxy)propyl]amine
• 别名: N,N-dimethyl-3-({5-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}oxy)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2624234
• LogD (pH = 7.4): 0.19452867
• Log P: 2.047464
• 摩尔折射率: 109.1664 cm^3
• 极化性: 38.96287 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.64
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7