5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline

• ChemBase编号: 690447
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H22N4O3/c1-2-15-11-24(9-8-22-15)20(25)17-12-27-19(23-17)13-26-18-5-3-4-14-10-21-7-6-16(14)18/h3-7,10,12,15,22H,2,8-9,11,13H2,1H3
• InChIKey: KXMHDEHFORKZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• IUPAC传统名: 5-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline
• 别名: 5-({4-[(3-ethylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0875812
• LogD (pH = 7.4): 0.68751854
• Log P: 1.4139216
• 摩尔折射率: 99.6615 cm^3
• 极化性: 39.713047 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.03
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5