N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 492074
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H24N4O3/c1-2-25-10-4-6-16(25)13-23-21(26)19-11-17(28-24-19)14-27-20-7-3-5-15-12-22-9-8-18(15)20/h3,5,7-9,11-12,16H,2,4,6,10,13-14H2,1H3,(H,23,26)
• InChIKey: CIROZQBCSQEPNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.161876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8524894
• LogD (pH = 7.4): 0.9611881
• Log P: 1.8975822
• 摩尔折射率: 106.3286 cm^3
• 极化性: 41.5585 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 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: -3.8
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6