N-({1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide

• ChemBase编号: 705846
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)Cc2cc3c(OCO3)cc2)CCC1)O)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNS(=O)(=O)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H24N2O6S/c1-26(22,23)18-11-17(21)5-2-7-19(8-6-17)16(20)10-13-3-4-14-15(9-13)25-12-24-14/h3-4,9,18,21H,2,5-8,10-12H2,1H3
• InChIKey: PAYJVOPJOYBTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-4-hydroxyazepan-4-yl}methyl)methanesulfonamide
• 别名: N-{[1-(1,3-benzodioxol-5-ylacetyl)-4-hydroxy-4-azepanyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.957918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8492838
• LogD (pH = 7.4): -0.8503335
• Log P: -0.84927034
• 摩尔折射率: 94.0012 cm^3
• 极化性: 37.73401 Å^3
• 极化表面积: 105.17 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.34
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 4