1-(isoquinolin-5-yl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea

• ChemBase编号: 696152
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)Nc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c23-18(20-15-3-1-2-13-10-19-5-4-14(13)15)21-16-11-25-12-17(16)22-6-8-24-9-7-22/h1-5,10,16-17H,6-9,11-12H2,(H2,20,21,23)/t16-,17-/m0/s1
• InChIKey: DQKOKCKLUIOBCD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-yl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(isoquinolin-5-yl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• 别名: N-isoquinolin-5-yl-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.839467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12745373
• LogD (pH = 7.4): 0.5654008
• Log P: 0.5740688
• 摩尔折射率: 94.2962 cm^3
• 极化性: 37.29609 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.55
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3