1-ethyl-3-(isoquinolin-5-yl)-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 461179
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1c2c(cncc2)ccc1)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1ccnc2)CC1CCCCO1
• InChI: InChI=1S/C18H23N3O2/c1-2-21(13-15-7-3-4-11-23-15)18(22)20-17-8-5-6-14-12-19-10-9-16(14)17/h5-6,8-10,12,15H,2-4,7,11,13H2,1H3,(H,20,22)
• InChIKey: SCXVNAMQOPFJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(isoquinolin-5-yl)-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-(isoquinolin-5-yl)-1-(oxan-2-ylmethyl)urea
• 别名: N-ethyl-N'-isoquinolin-5-yl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.724739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2592723
• LogD (pH = 7.4): 2.3157485
• Log P: 2.3165329
• 摩尔折射率: 91.2887 cm^3
• 极化性: 35.81298 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4