N-(1,4-dioxan-2-ylmethyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 795234
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCC1COCCO1
• InChI: InChI=1S/C19H19N3O5/c23-19(21-9-14-10-24-6-7-25-14)16-11-27-18(22-16)12-26-17-3-1-2-13-8-20-5-4-15(13)17/h1-5,8,11,14H,6-7,9-10,12H2,(H,21,23)
• InChIKey: CXSBCWZWQBVAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5397201
• LogD (pH = 7.4): 0.580805
• Log P: 0.5813676
• 摩尔折射率: 94.8548 cm^3
• 极化性: 37.763256 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6