5-{5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 476163
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(nc(on1)C(Oc1cc(Cl)ccc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1cccc(c1)OC(c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C19H19ClN4O2/c1-11-17(16-6-7-21-9-13(16)10-22-11)18-23-19(26-24-18)12(2)25-15-5-3-4-14(20)8-15/h3-5,8,10,12,21H,6-7,9H2,1-2H3
• InChIKey: AUQWKOISIHFNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.350554
• LogD (pH = 7.4): 1.9110835
• Log P: 3.4566758
• 摩尔折射率: 110.7789 cm^3
• 极化性: 38.653454 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.0
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4