5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 703957
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H28N4O3/c1-16(2)13-27-9-7-17(14-27)11-25-23(28)21-10-19(30-26-21)15-29-22-5-3-4-18-12-24-8-6-20(18)22/h3-6,8,10,12,16-17H,7,9,11,13-15H2,1-2H3,(H,25,28)
• InChIKey: JOMLVDKACLEQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.17832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0900537
• LogD (pH = 7.4): 0.04201672
• Log P: 2.3852632
• 摩尔折射率: 115.6632 cm^3
• 极化性: 45.24184 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.76
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7