1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase编号: 743043
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C)CCC2)cc1)NCC1CNCCOC1
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C17H25N3O4S/c1-13(21)20-7-2-3-15-9-16(4-5-17(15)20)25(22,23)19-11-14-10-18-6-8-24-12-14/h4-5,9,14,18-19H,2-3,6-8,10-12H2,1H3
• InChIKey: JBJFUWFWMYULER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC传统名: 1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
• 别名: 1-acetyl-N-(1,4-oxazepan-6-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.273086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.321951
• LogD (pH = 7.4): -2.2789974
• Log P: -0.46201277
• 摩尔折射率: 95.3584 cm^3
• 极化性: 37.853313 Å^3
• 极化表面积: 87.74 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: 0.69
• LOG S: -2.47
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3