5-({4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

• ChemBase编号: 631725
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H21N3O4/c1-13-9-23(10-14(2)27-13)20(24)17-11-26-19(22-17)12-25-18-5-3-4-15-8-21-7-6-16(15)18/h3-8,11,13-14H,9-10,12H2,1-2H3/t13-,14+
• InChIKey: QHSWKIOHUOQPJX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• IUPAC传统名: 5-({4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• 别名: 5-[(4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-1,3-oxazol-2-yl)methoxy]isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5837548
• LogD (pH = 7.4): 1.6248459
• Log P: 1.6254022
• 摩尔折射率: 97.8754 cm^3
• 极化性: 38.886692 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.04
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4