4-[8-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperazin-2-one

• ChemBase编号: 843049
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(cc2c(n1)c(ccc2)C)CN(Cc1onc(c1)C)C)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc2c(cc1CN(Cc1onc(c1)C)C)cccc2C
• InChI: InChI=1S/C21H25N5O2/c1-14-5-4-6-16-10-17(11-25(3)12-18-9-15(2)24-28-18)21(23-20(14)16)26-8-7-22-19(27)13-26/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,22,27)
• InChIKey: UHIGJVGIUALYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperazin-2-one
• IUPAC传统名: 4-[8-methyl-3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)quinolin-2-yl]piperazin-2-one
• 别名: 4-[8-methyl-3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)-2-quinolinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.903743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6906187
• LogD (pH = 7.4): 2.0215912
• Log P: 2.1518016
• 摩尔折射率: 109.6634 cm^3
• 极化性: 42.06678 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.54
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5