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

• ChemBase编号: 583224
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc(on1)Cc1ccc(N2C(=O)NCC2)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N6O2/c1-13-19(17-6-7-22-11-15(17)12-24-13)20-25-18(29-26-20)10-14-2-4-16(5-3-14)27-9-8-23-21(27)28/h2-5,12,22H,6-11H2,1H3,(H,23,28)
• InChIKey: IAMPWVBACGSFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4583422
• LogD (pH = 7.4): 0.10162386
• Log P: 1.6483318
• 摩尔折射率: 119.8233 cm^3
• 极化性: 41.31152 Å^3
• 极化表面积: 96.18 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: 2
• Log P: 0.22
• LOG S: -3.54
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4