1-methyl-3-(2-methylquinolin-8-yl)-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 658971
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1c2nc(ccc2ccc1)C)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H23N3O2/c1-13-9-10-14-6-5-8-16(17(14)19-13)20-18(22)21(2)12-15-7-3-4-11-23-15/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,20,22)
• InChIKey: QKVIKGBQNQJKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylquinolin-8-yl)-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 1-methyl-3-(2-methylquinolin-8-yl)-1-(oxan-2-ylmethyl)urea
• 别名: N-methyl-N'-(2-methylquinolin-8-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.776461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.463196
• LogD (pH = 7.4): 2.4767518
• Log P: 2.4769454
• 摩尔折射率: 90.7596 cm^3
• 极化性: 35.74019 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3