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

• ChemBase编号: 860788
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc(on1)C(Oc1c(OC)cccc1)(C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccccc1OC(c1onc(n1)c1c(C)ncc2c1CCNC2)(C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-18(15-9-10-22-11-14(15)12-23-13)19-24-20(28-25-19)21(2,3)27-17-8-6-5-7-16(17)26-4/h5-8,12,22H,9-11H2,1-4H3
• InChIKey: QJNPPJOPJYWPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(2-methoxyphenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(2-methoxyphenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[1-(2-methoxyphenoxy)-1-methylethyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14075512
• LogD (pH = 7.4): 1.4197953
• Log P: 2.9653454
• 摩尔折射率: 117.1506 cm^3
• 极化性: 41.138306 Å^3
• 极化表面积: 82.3 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.65
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5