N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 864998
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)CC1COCCO1
• InChI: InChI=1S/C20H21N3O5/c1-23(10-15-11-25-8-9-26-15)20(24)16-12-28-18(22-16)13-27-17-6-2-4-14-5-3-7-21-19(14)17/h2-7,12,15H,8-11,13H2,1H3
• InChIKey: PYVWGHAIPCDBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1899694
• LogD (pH = 7.4): 1.1908823
• Log P: 1.190894
• 摩尔折射率: 99.3795 cm^3
• 极化性: 39.60532 Å^3
• 极化表面积: 86.92 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: 0
• Log P: -0.95
• LOG S: -2.49
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6