5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 861711
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC[C@@H]1CCCO1
• InChI: InChI=1S/C19H19N3O4/c23-19(21-11-14-4-2-8-24-14)17-9-15(26-22-17)12-25-18-5-1-3-13-10-20-7-6-16(13)18/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,21,23)/t14-/m0/s1
• InChIKey: MYSWOQYDEHGTIK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.149669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4332117
• LogD (pH = 7.4): 1.474587
• Log P: 1.4751543
• 摩尔折射率: 94.6044 cm^3
• 极化性: 37.053017 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.12
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6