3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 442057
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)CCSc2nc3c(c(c2)C)cc(cc3)C)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCSc1cc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N2O3S/c1-13-3-4-17-16(9-13)14(2)10-18(20-17)25-8-5-19(23)21-6-7-24-12-15(22)11-21/h3-4,9-10,15,22H,5-8,11-12H2,1-2H3
• InChIKey: QBGLFURLJTVCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-{3-[(4,6-dimethylquinolin-2-yl)thio]propanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.078998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.775398
• LogD (pH = 7.4): 2.7831109
• Log P: 2.78321
• 摩尔折射率: 100.6199 cm^3
• 极化性: 40.04779 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4