1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 387880
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc(on1)c1cc(N2C(=O)NCC2)c(cc1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N6O2/c1-12-3-4-14(9-17(12)27-8-7-23-21(27)28)20-25-19(26-29-20)18-13(2)24-11-15-10-22-6-5-16(15)18/h3-4,9,11,22H,5-8,10H2,1-2H3,(H,23,28)
• InChIKey: VPRSQCGHKYDGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• 别名: 1-{2-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92101145
• LogD (pH = 7.4): 0.6392426
• Log P: 2.185361
• 摩尔折射率: 130.8035 cm^3
• 极化性: 41.995823 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3