4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 764570
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H20N2O4S/c1-11-4-2-5-12(8-11)20-13-9-16(10-13)14(17)6-3-7-21(15,18)19/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H2,15,18,19)
• InChIKey: PQYHRLLQLXNVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3067193
• LogD (pH = 7.4): 0.30670035
• Log P: 0.3067196
• 摩尔折射率: 78.6399 cm^3
• 极化性: 31.506983 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.9
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6